Crystallography Open Database

Information card for entry 2238833

Preview

Coordinates	2238833.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(5-amino-1<i>H</i>-tetrazole-κ<i>N</i>^4^)diaqua(oxalato-κ^2^<i>O</i>^1^,<i>O</i>^2^)cadmium
Formula	C4 H10 Cd N10 O6
Calculated formula	C4 H10 Cd N10 O6
SMILES	[Cd]1(OC(=O)C(=O)O1)([OH2])([OH2])([n]1nn[nH]c1N)[n]1nn[nH]c1N
Title of publication	Bis(5-amino-1<i>H</i>-tetrazole-κ<i>N</i>^4^)diaqua(oxalato-κ^2^<i>O</i>^1^,<i>O</i>^2^)cadmium
Authors of publication	Liang, Qian; Wang, Yulin; Zhao, Yan; Cao, Gaojuan
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	m645 - m646
a	12.537 ± 0.003 Å
b	6.6745 ± 0.0013 Å
c	28.975 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2424.6 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0299
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	2238833.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.	2238833.cif
92021	2014-01-12	cif/ Adding structures of 2238833 via cif-deposit CGI script.	2238833.cif