Crystallography Open Database

Information card for entry 2238629

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Structure parameters

Chemical name	Pyridinium <i>trans</i>-diaquabis[oxalato(2-)-κ^2^<i>O</i>^1^,<i>O</i>^2^]chromate(III) urea monosolvate
Formula	C10 H14 Cr N3 O11
Calculated formula	C10 H14 Cr N3 O11
SMILES	C1(=O)O[Cr]2([OH2])([OH2])(OC1=O)OC(=O)C(=O)O2.c1ccc[nH+]c1.C(=O)(N)N
Title of publication	Pyridinium <i>trans</i>-diaquabis[oxalato(2{-})-κ^2^<i>O</i>^1^,<i>O</i>^2^]chromate(III) urea monosolvate
Authors of publication	Bebga, Gouet; Signé, Martin; Nenwa, Justin; Mbarki, Mohammed; Fokwa, Boniface P. T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	m567
a	7.6456 ± 0.0007 Å
b	21.4096 ± 0.0018 Å
c	9.7404 ± 0.0012 Å
α	90°
β	100.278 ± 0.001°
γ	90°
Cell volume	1568.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238629.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238629.cif
89571	2013-11-06	cif/ Adding structures of 2238629 via cif-deposit CGI script.	2238629.cif