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Host-guest supra-molecular inter-actions between a resorcinarene-based cavitand bearing a -COOH moiety and acetic acid.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2019 Feb 22; Vol. 75 (Pt 3), pp. 397-401. Date of Electronic Publication: 2019 Feb 22 (Print Publication: 2019).
Abstract: The cavitand 5,11,17,23-tetra-methyl-4,24:6,10:12,16:18,22-tetra-kis-(methyl-enedi-oxy)resorcin[4]arene functionalized at the upper rim with a carb-oxy-lic acid group, CavCOOH-in , of chemical formula C 37 H 32 O 10 , was synthesized in order to study ...
Three closely related 1-[(1,3-benzodioxol-5-yl)methyl]-4-(halobenzo-yl)piperazines: similar mol-ecular structures but different inter-molecular inter-actions.
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. 202-207. Date of Electronic Publication: 2019 Jan 11 (Print Publication: 2019).
Abstract: In each of the compounds 1-[(1,3-benzodioxol-5-yl)methyl]-4-(3-fluoro-benzo-yl)piperazine, C 19 H 19 FN 2 O 3 (I), 1-[(1,3-benzodioxol-5-yl)methyl]-4-(2,6-di-fluoro-benzo-yl)piperazine, C 19 H 18 F 2 N 2 O 3 (II), and 1-[(1,3-benzodioxol-5-yl)methyl]-4...
Six tris-(bipyrid-yl)iron(II) complexes with 2-substituted 1,1,3,3-tetra-cyano-propenide, perchlorate and tetra-fluorido-borate anions; order versus disorder, hydrogen bonding and C-N⋯π inter-actions.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2018 Nov 06; Vol. 74 (Pt 12), pp. 1717-1726. Date of Electronic Publication: 2018 Nov 06 (Print Publication: 2018).
Abstract: Structures are reported for six closely related salts of tris-(bipyrid-yl)iron(II) cations, namely tris-(2,2'-bi-pyridine)-iron(II) bis-(1,1,3,3-tetra-cyano-2-meth-oxy-propenide) 0.776-hydrate, [Fe(C 10 H 8 N 2 ) 3 ](C 8 H 3 N 4 O) 2 .0.776H 2 O, (I), ...
Crystal structure of Ti 8 Bi 9 O 0.25 containing inter-stitial oxygen atoms.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2018 Aug 24; Vol. 74 (Pt 9), pp. 1366-1368. Date of Electronic Publication: 2018 Aug 24 (Print Publication: 2018).
Abstract: Single crystals of Ti 8 Bi 9 O 0.25 , titanium bis-muth oxide (8/9/0.25), were obtained from a sample prepared by heating a mixture of Ti, TiO 2 and Bi powders in an Ar atmosphere. Single-crystal X-ray analysis revealed that the introduction of O atoms...
The crystal structure of ( E )-2-ethyl- N -(4-nitro-benzyl-idene)aniline: three-dimensional supra-molecular assembly mediated by C-H⋯O hydrogen bonds and nitro⋯π(arene) inter-actions.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2018 Jul 10; Vol. 74 (Pt 8), pp. 1071-1074. Date of Electronic Publication: 2018 Jul 10 (Print Publication: 2018).
Abstract: In the mol-ecule of the title compound, C 15 H 14 N 2 O 2 , the 2-ethyl-phenyl group is disordered over two sets of atomic sites having occupancies of 0.515 (19) and 0.485 (19), and the dihedral angle between the two partial-occupancy aryl rings is 6(2...
Studying weak inter-actions in crystals at high pressures: when hardware matters.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2018 Apr 17; Vol. 74 (Pt 5), pp. 613-619. Date of Electronic Publication: 2018 Apr 17 (Print Publication: 2018).
Abstract: The quality of structural models for 1,2,4,5-tetra-bromo-benzene (TBB), C 6 H 2 Br 4 , based on data collected from a single crystal in a diamond anvil cell at 0.4 GPa in situ using two different diffractometers belonging to different generations have ...
Hydrogen bonds and π-π inter-actions in two new crystalline phases of methyl-ene blue.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2018 Apr 17; Vol. 74 (Pt 5), pp. 587-593. Date of Electronic Publication: 2018 Apr 17 (Print Publication: 2018).
Abstract: Two unprecedented solid phases involving the 3,7-bis-(di-methyl-amino)-pheno-thia-zin-5-ium cation, i.e. methyl-ene blue ( MB + ), have been obtained and structurally characterized. In the crystals of 3,7-bis-(di-methyl-amino)-pheno-thia-zin-5...
( E )-7-[(4-Nitro-phen-yl)diazen-yl]-3a-( p -tol-yl)-2,3,3a,4-tetra-hydro-1 H -benzo[ d ]pyrrolo-[1,2- a ]imidazol-1-one 0.58-dimethyl sulfoxide 0.42-aceto-nitrile solvate: crystal structure, Hirshfeld analysis and DFT estimation of the energy of inter-molecular inter-actions.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2017 Sep 29; Vol. 73 (Pt 10), pp. 1590-1594. Date of Electronic Publication: 2017 Sep 29 (Print Publication: 2017).
Abstract: In the crystal structure of the title compound, C 23 H 19 N 5 O 3 ·0.58C 2 H 6 OS·0.42C 2 H 3 N, prepared by the azo coupling of the 4-nitro-phenyl-diazo-nium salt with 3a-( p -tol-yl)-2,3,3a,4-tetra-hydro-1 H -benzo[ d ]pyrrolo-[1,2- a ]imidazol-1-one...
Inter-molecular hydrogen bonding in isostructural pincer complexes [OH-( t -Bu POCOP t -Bu ) M Cl] ( M = Pd and Pt).
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2019 Jun 21; Vol. 75 (Pt 7), pp. 1011-1014. Date of Electronic Publication: 2019 Jun 21 (Print Publication: 2019).
Abstract: In the crystal structure of the isostructural title compounds, namely {2,6-bis-[(di- tert -butyl-phosphan-yl)-oxy]-4-hy-droxy-phen-yl}chlorido-palladium(II), [Pd(C 22 H 39 O 3 P 2 )Cl], 1 , and {2,6-bis-[(di- tert -butyl-phosphan-yl)-oxy]-4-hy-droxy-ph...
Crystal structure, Hirshfeld surface analysis and inter-action energy and DFT studies of 5,5-diphenyl-1,3-bis-(prop-2-yn-1-yl)imidazolidine-2,4-dione.
Publication Type: Academic Journal
Source(s): Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2019 Jun 04; Vol. 75 (Pt 7), pp. 951-956. Date of Electronic Publication: 2019 Jun 04 (Print Publication: 2019).
Abstract: The title compound, C 21 H 16 N 2 O 2 , consists of an imidazolidine unit linked to two phenyl rings and two prop-2-yn-1-yl moieties. The imidazolidine ring is oriented at dihedral angles of 79.10 (5) and 82.61 (5)° with respect to the phenyl rings, wh...