Crystallography Open Database

Information card for entry 2241259

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Structure parameters

Chemical name	μ-Oxalato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^-bis[[4-(2-aminoethyl)-1<i>H</i>-imidazole-κ^2^<i>N</i>^3^,<i>N</i>^4^](azido-κ<i>N</i>^1^)copper(II)]
Formula	C12 H18 Cu2 N12 O4
Calculated formula	C12 H18 Cu2 N12 O4
SMILES	C12C(=[O][Cu]3(N=N#N)([n]4c[nH]cc4CC[NH2]3)O1)O[Cu]1(N=N#N)([n]3c[nH]cc3CC[NH2]1)[O]=2
Title of publication	Crystal structures of μ-oxalato-bis[azido(histamine)copper(II)] and μ-oxalato-bis[(dicyanamido)(histamine)copper(II)]
Authors of publication	Liu, Chen; Abboud, Khalil A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	11
Pages of publication	1379 - 1383
a	13.4419 ± 0.0007 Å
b	7.4576 ± 0.0004 Å
c	17.7662 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1780.96 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.031
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0695
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2241259.cif 2241259.hkl
181913	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12.	2241259.cif 2241259.hkl
169849	2015-10-29	cif/ hkl/ Adding structures of 2241259, 2241260 via cif-deposit CGI script.	2241259.cif 2241259.hkl