Crystallography Open Database

Information card for entry 1511824

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Structure parameters

Formula	C12 H20 Cd N6 O6
Calculated formula	C12 H20 Cd N6 O6
SMILES	[Cd]1234(OC(=O)[C@@H]([NH2]2)Cc2[n]3c[nH]c2)OC(=O)[C@@H]([NH2]1)Cc1[n]4c[nH]c1.O.O
Title of publication	Electron Paramagnetic Resonance Spectroscopic Study of Copper Hopping in Doped Bis(l-histidinato)cadmium Dihydrate.
Authors of publication	Colaneri, Michael J.; Vitali, Jacqueline; Kirschbaum, Kristin
Journal of publication	The journal of physical chemistry. A
Year of publication	2013
Journal volume	117
Journal issue	16
Pages of publication	3414 - 3427
a	7.3515 ± 0.0007 Å
b	7.3515 ± 0.0007 Å
c	30.456 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1646 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0247
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.0607
Goodness-of-fit parameter for all reflections included in the refinement	1.174
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1511824.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1511824.cif
85730	2013-05-07	cif/ Adding structures of 1511824 via cif-deposit CGI script.	1511824.cif