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Crystal structure of NiFe(CO) 5 [tris(pyridyl-meth-yl)aza-phosphatrane]: a synthetic mimic of the NiFe hydrogenase active site incorporating a pendant pyridine base.

Publication Type:Academic Journal

Source(s):Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2019 Mar 11; Vol. 75 (Pt 4), pp. 438-442. Date of Electronic Publication: 2019 Mar 11 (Print Publication: 2019).

Abstract:The reaction of Ni(TPAP)(COD) {where TPAP = [(NC 5 H 4 )CH 2 ] 3 P(NC 2 H 4 ) 3 N} with Fe(CO) 5 resulted in the isolation of the title heterobimetallic NiFe(TPAP)(CO) 5 complex di-μ-carbonyl-tricarbon-yl[2,8,9-tris-(pyridin-2-yl-meth-yl)-2,5,8,9-tetra...

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Utilizing Hirshfeld surface calculations, non-covalent inter-action (NCI) plots and the calculation of inter-action energies in the analysis of mol-ecular packing.

Publication Type:Academic Journal

Source(s):Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2019 Feb 05; Vol. 75 (Pt 3), pp. 308-318. Date of Electronic Publication: 2019 Feb 05 (Print Publication: 2019).

Abstract:The analysis of atom-to-atom and/or residue-to-residue contacts remains a favoured mode of analysing the mol-ecular packing in crystals. In this contribution, additional tools are highlighted as methods for analysis in order to complement the 'crystall...

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Inter-molecular inter-actions in a phenol-substituted benzimidazole.

Publication Type:Academic Journal

Source(s):Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2019 Jan 29; Vol. 75 (Pt 2), pp. 272-276. Date of Electronic Publication: 2019 Jan 29 (Print Publication: 2019).

Abstract:Hydrogen bonding plays an important role in the design of solid-state structures and gels with desirable properties. 1-(4-Hydroxybenzyl)-2-(4-hydroxyphenyl)-5,6-dimethyl-1 H -benzimidazole was isolated as the acetone disolvate, C 22 H 20 N 2 O 2 ·2C 3 ...

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Crystal structures of 6a,6b,7,11a-tetra-hydro-6 H ,9 H -spiro-[chromeno[3',4':3,4]pyrrolo-[1,2- c ]thia-zole-11,3'-indoline]-2',6-dione and 5'-methyl-6a,6b,7,11a-tetra-hydro-6 H ,9 H -spiro-[chromeno[3',4':3,4]pyrrolo-[1,2- c ]thia-zole-11,3'-indoline]-2',6-dione.

Publication Type:Academic Journal

Source(s):Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2019 Jan 22; Vol. 75 (Pt 2), pp. 246-250. Date of Electronic Publication: 2019 Jan 22 (Print Publication: 2019).

Abstract:The title compounds, C 20 H 16 N 2 O 3 S, (I), and C 21 H 18 N 2 O 3 S, (II), differ by the presence of a methyl group in position 5 on the 1 H -indole-2-one ring of compound (II). The two compounds have a structural overlap r.m.s. deviation of 0.48 Å....

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Synthesis, mol-ecular and crystal structure of 1-(1,2-di-hydro-phthalazin-1-yl-idene)-2-[1-(thio-phen-2-yl)ethyl-idene]hydrazine.

Publication Type:Academic Journal

Source(s):Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2019 Jan 22; Vol. 75 (Pt 2), pp. 251-254. Date of Electronic Publication: 2019 Jan 22 (Print Publication: 2019).

Abstract:The title compound, C 14 H 12 N 4 S, was synthesized by the condensation reaction of hydralazine and 2-acetyl-thio-phene and during the reaction, a proton transfer from the imino nitro-gen atom to one of the endocylic nitro-gen atoms occurred. The comp...

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Crystal structure of benzyl 2-naphthyl ether, a sensitiser for thermal paper.

Publication Type:Academic Journal

Source(s):Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2019 Jan 18; Vol. 75 (Pt 2), pp. 242-245. Date of Electronic Publication: 2019 Jan 18 (Print Publication: 2019).

Abstract:The title compound [systematic name: 2-(benz-yloxy)naphthalene], C 17 H 14 O, which is used as a sensitiser for thermal paper, has a twisted conformation with a dihedral angle of 48.71 (12)° between the phenyl ring and the naphthyl ring system. In the ...

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The crystal structures of benzyl-ammonium phenyl-acetate and its hydrate.

Publication Type:Academic Journal

Source(s):Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2019 Jan 11; Vol. 75 (Pt 2), pp. 194-201. Date of Electronic Publication: 2019 Jan 11 (Print Publication: 2019).

Abstract:The title compounds benzyl-ammonium phenyl-acetate, C 7 H 10 N + ·C 8 H 7 O 2 - ( 1 ), and its monohydrate, C 7 H 10 N + ·C 8 H 7 O 2 - ·H 2 O ( 2 ), can be obtained by evaporating methano-lic solutions containing equimolar amounts of b...

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Crystal structure and Hirshfeld surface analysis of N -{2-[( E )-(4-methyl-benzyl-idene)amino]-phen-yl}-2-(5-methyl-1- H -pyrazol-3-yl)acetamide hemihydrate.

Publication Type:Academic Journal

Source(s):Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2019 Jan 08; Vol. 75 (Pt 2), pp. 154-158. Date of Electronic Publication: 2019 Jan 08 (Print Publication: 2019).

Abstract:The asymmetric unit of the title compound, C 20 H 20 N 4 O·0.5H 2 O, contains two independent organic mol-ecules (1 and 2) and a water mol-ecule of crystallization. The two mol-ecules differ primarily in the dihedral angles between the aromatic rings, ...

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Crystal structure and Hirshfeld surface analysis of poly[[di-μ 3 -glycine-lithium] perchlorate].

Publication Type:Academic Journal

Source(s):Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2019 Jan 04; Vol. 75 (Pt 2), pp. 134-138. Date of Electronic Publication: 2019 Jan 04 (Print Publication: 2019).

Abstract:In the title salt, {[Li(C 2 H 5 NO 2 ) 2 ]ClO 4 } n , the Li + cation is coordinated by four carboxyl-ate oxygen atoms of the glycine mol-ecules with a distorted tetra-hedral geometry. The glycine exists in a zwitterionic form with...

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Crystal structures of 3-meth-oxy-4-{[5-(4-meth-oxy-phen-yl)-1,3,4-oxa-diazol-2-yl]meth-oxy}benzo-nitrile and N -(4-{[5-(4-chloro-phen-yl)-1,3,4-oxa-diazol-2-yl]meth-oxy}phen-yl)acetamide.

Publication Type:Academic Journal

Source(s):Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2018 Nov 30; Vol. 74 (Pt 12), pp. 1919-1922. Date of Electronic Publication: 2018 Nov 30 (Print Publication: 2018).

Abstract:The title compounds, C 18 H 15 N 3 O 4 and C 17 H 14 ClN 3 O 3 , are heterocyclic 1,3,4-oxa-diazole derivatives which differ from each other in the groups attached to the carbon atoms: a meth-oxy-phenyl ring and a benzo-nitrile group in (I) and a chlor...

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