Crystallography Open Database

Information card for entry 8102880

Preview

Coordinates	8102880.cif

Structure parameters

Chemical name	2,2'-(1,2-ethanediyl)bis(1H-benzimidazole) benzene-1,3,5-tricarboxylic acid, C~34~H~26~N~4~O~12~
Formula	C17 H13 N2 O6
Calculated formula	C17 H13 N2 O6
Title of publication	Crystal structure of 2,2'-(1,2-ethanediyl)bis(1H-benzimidazolium) bis(dihydrogen benzene-1,3,5-tricarboxylate), [C16H16N4][C9H5O6]2
Authors of publication	Luan Jiang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	4
Pages of publication	799
a	6.8562 ± 0.0014 Å
b	8.4757 ± 0.0017 Å
c	13.062 ± 0.003 Å
α	88.845 ± 0.002°
β	83.489 ± 0.002°
γ	75.277 ± 0.002°
Cell volume	729.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1442
Weighted residual factors for all reflections included in the refinement	0.1512
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102880.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102880.cif
13619	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102880 via cif-deposit CGI script.	8102880.cif