Crystallography Open Database

Information card for entry 2311402

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Structure parameters

Chemical name	Tetraaquabis(1,3-dimethyl-2,6-dioxo-7<i>H</i>-purin-7-ido-κ<i>N</i>^7^)cobalt(II)
Formula	C14 H22 Co N8 O8
Calculated formula	C14 H22 Co N8 O8
SMILES	c12c(C(=O)N(C(=O)N2C)C)n([Co]([OH2])([OH2])([OH2])([OH2])n2cnc3c2C(=O)N(C(=O)N3C)C)cn1
Title of publication	Crystal structure of tetra-aqua-bis-(1,3-dimethyl-2,6-dioxo-7<i>H</i>-purin-7-ido-κ<i>N</i><sup>7</sup>)cobalt(II).
Authors of publication	El Hamdani, Hicham; El Amane, Mohammed; Duhayon, Carine
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 9
Pages of publication	1302 - 1304
a	7.6304 ± 0.0003 Å
b	13.1897 ± 0.0006 Å
c	9.667 ± 0.0004 Å
α	90°
β	104.974 ± 0.0017°
γ	90°
Cell volume	939.87 ± 0.07 Å³
Cell temperature	175 K
Ambient diffraction temperature	175 K
Number of distinct elements	5
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	0.0211
Residual factor for significantly intense reflections	0.0208
Weighted residual factors for all reflections	0.0236
Weighted residual factors for significantly intense reflections	0.023
Weighted residual factors for all reflections included in the refinement	0.0229
Goodness-of-fit parameter for all reflections included in the refinement	1
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311402.cif
245857	2019-12-25	cif/ Adding structures of 2311402 via cif-deposit CGI script.	2311402.cif