Crystallography Open Database

Information card for entry 4505720

Preview

Coordinates	4505720.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3,5-cyclohexanetricarboxylate - 1,4-bis(2-(4-pyridinium)ethenyl)benzene
Formula	C19 H20 N O6
Calculated formula	C19 H20 N O6
Title of publication	Cocrystals of 1,3,5-Cyclohexanetricarboxylic Acid with 4,4‘-Bipyridine Homologues: Acid···Pyridine Hydrogen Bonding in Neutral and Ionic Complexes
Authors of publication	Bhogala, Balakrishna R.; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2003
Journal volume	3
Journal issue	4
Pages of publication	547
a	4.7854 ± 0.001 Å
b	14.251 ± 0.003 Å
c	24.648 ± 0.005 Å
α	90°
β	95.48 ± 0.03°
γ	90°
Cell volume	1673.2 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1288
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.126
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179593 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/57.	4505720.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505720.cif
53713	2012-04-20	cif/ Adding structures of 4505717, 4505718, 4505719, 4505720 via cif-deposit CGI script.	4505720.cif