Crystallography Open Database

Information card for entry 2242229

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Structure parameters

Chemical name	Bis(acetonitrile-κ<i>N</i>)bis(4-benzoylpyridine-κ<i>N</i>)bis(thiocyanato-\ κ<i>N</i>)cobalt(II)
Formula	C30 H24 Co N6 O2 S2
Calculated formula	C30 H24 Co N6 O2 S2
SMILES	[Co](N=C=S)([n]1ccc(cc1)C(=O)c1ccccc1)(N=C=S)([N]#CC)([N]#CC)[n]1ccc(cc1)C(=O)c1ccccc1
Title of publication	Crystal structure of bis(acetonitrile-κ<i>N</i>)bis(4-benzoylpyridine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)
Authors of publication	Suckert, Stefan; Werner, Julia; Jess, Inke; Näther, Christian
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	3
Pages of publication	365 - 368
a	10.0304 ± 0.0006 Å
b	8.3355 ± 0.0004 Å
c	18.2581 ± 0.0012 Å
α	90°
β	90.547 ± 0.008°
γ	90°
Cell volume	1526.46 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
199194 (current)	2017-07-25	cif/ hkl/ Adding structures of 2242229 via cif-deposit CGI script.	2242229.cif 2242229.hkl