Crystallography Open Database

Information card for entry 7225339

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Structure parameters

Formula	C16 H30 Cl2 Co N6 O8
Calculated formula	C16 H30 Cl2 Co N6 O8
SMILES	C(N(C)C)=[O][Co]([OH2])([n]1cc(c(C)[nH]1)C(=O)O)([n]1cc(c(C)[nH]1)C(=O)O)([OH2])[O]=CN(C)C.[Cl-].[Cl-]
Title of publication	Three Metal Complexes Derived from 3-Methyl-1H-Pyrazole-4-Carboxylic Acid: Synthesis, Crystal Structures, Luminescence and Electrocatalytic Properties
Authors of publication	Liu, Qi; Liu, Jing; Cheng, Mei-Ling; Yu, Lili; Chen, Sheng-Chun; Shao, Yongliang; Zhai, Changwei; Yin, Fengxiang
Journal of publication	RSC Adv.
Year of publication	2016
a	8.231 ± 0.004 Å
b	16.953 ± 0.008 Å
c	9.447 ± 0.004 Å
α	90°
β	99.817 ± 0.009°
γ	90°
Cell volume	1298.9 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.1019
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.1815
Weighted residual factors for all reflections included in the refinement	0.2273
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225339.cif
183080	2016-05-22	cif/ Adding structures of 7225337, 7225338, 7225339 via cif-deposit CGI script.	7225339.cif