Crystallography Open Database

Information card for entry 8102477

Preview

Coordinates	8102477.cif
External links	ChemSpider

Structure parameters

Chemical name	(±)-2-imidazol-1-ylsuccinic acid, C~7~H~8~N~2~O~4~
Formula	C7 H8 N2 O4
Calculated formula	C7 H8 N2 O4
SMILES	n1(cc[nH+]c1)C(C(=O)[O-])CC(=O)O
Title of publication	Crystal structure of (±)-2-imidazol-1-ylsuccinic acid, C7H8N2O4
Authors of publication	Ying-Xue Zhi; Jun Hu; Jian-You Chen; Jing-Zhong Chen
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	3
Pages of publication	489
a	7.649 ± 0.002 Å
b	7.493 ± 0.002 Å
c	13.77 ± 0.002 Å
α	90°
β	96.73 ± 0.02°
γ	90°
Cell volume	783.8 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.1111
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	0.834
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
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8102477.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8102477.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102477.cif
13216	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102477 via cif-deposit CGI script.	8102477.cif