Crystallography Open Database

Information card for entry 1543983

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Structure parameters

Chemical name	Bis(methanol-κ<i>O</i>)bis{5-(pyridin-2-yl-κ<i>N</i>)-3-[4-(pyridin-4-yl)phenyl]-1<i>H</i>-1,2,4-triazol-1-ido-κ<i>N</i>^1^}cobalt(II)
Formula	C38 H32 Co N10 O2
Calculated formula	C38 H32 Co N10 O2
SMILES	[Co]12([OH]C)([OH]C)(n3nc(nc3c3cccc[n]13)c1ccc(cc1)c1ccncc1)[n]1ccccc1c1n2nc(n1)c1ccc(cc1)c1ccncc1
Title of publication	Bis(methanol-κ<i>O</i>)bis{5-(pyridin-2-yl-κ<i>N</i>)-3-[4-(pyridin-4-yl)phenyl]-1<i>H</i>-1,2,4-triazol-1-ido-κ<i>N</i>^1^}cobalt(II)
Authors of publication	Peng, Zhen; Xia, Liang; Dong, Wen-Wen
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	8
Pages of publication	x161316
a	13.414 ± 0.004 Å
b	12.654 ± 0.003 Å
c	9.964 ± 0.001 Å
α	90°
β	101.43 ± 0.02°
γ	90°
Cell volume	1657.8 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1019
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.1744
Weighted residual factors for all reflections included in the refinement	0.1928
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543983.cif 1543983.hkl
186049	2016-08-27	cif/ hkl/ Adding structures of 1543983 via cif-deposit CGI script.	1543983.cif 1543983.hkl