Crystallography Open Database

Information card for entry 2019318

2019317 << 2019318 >> 2019319

Preview

Coordinates	2019318.cif
Original IUCr paper	HTML

Structure parameters

Common name	2,2'-Biimidazole-3,3'-diium 2,5-dicarboxybenzene-1,4-dicarboxylate
Chemical name	2-(Imidazol-1-ium-2-yl)imidazol-1-ium 2,5-dicarboxybenzene-1,4-dicarboxylate
Formula	C16 H12 N4 O8
Calculated formula	C16 H12 N4 O8
SMILES	c1c[nH+]c([nH]1)c1[nH]cc[nH+]1.O=C(O)c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]
Title of publication	Two-dimensional hydrogen-bonded supramolecular networks in the compounds of benzene-1,2,4,5-tetracarboxylic acid (pyromellitic acid) with 2,2'-biimidazole and 4,4'-dimethyl-2,2'-bipyridine
Authors of publication	Zhong, Kai-Long
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	1537 - 1540
a	8.2246 ± 0.0016 Å
b	8.7495 ± 0.0017 Å
c	11.454 ± 0.002 Å
α	100.67 ± 0.03°
β	97.26 ± 0.03°
γ	94.68 ± 0.03°
Cell volume	798.8 ± 0.3 Å³
Cell temperature	223.15 K
Ambient diffraction temperature	223.15 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	0.0613
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1149
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2019318.cif
92336	2014-01-12	cif/ Adding structures of 2019318, 2019319 via cif-deposit CGI script.	2019318.cif