Crystallography Open Database

Information card for entry 7056508

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Structure parameters

Formula	C68 H104 Co3 N16 O12
Calculated formula	C68 H104 Co3 N16 O12
SMILES	c1(OC)c2O[Co]345([N](=Cc2ccc1)CCC[NH]3CCCN(C)C)[N](=Cc1c(c(ccc1)OC)O5)CCC[NH]4CCCN(C)C.N(=C=O)[Co](N=C=O)(N=C=O)N=C=O.c12c(cccc1C=[N]1CCC[NH](CCCN(C)C)[Co]341([N](=Cc1c(c(ccc1)OC)O4)CCC[NH]3CCCN(C)C)O2)OC
Title of publication	Influence of the first and second coordination spheres on the diverse phenoxazinone synthase activity of cobalt complexes derived from a tetradentate Schiff base ligand
Authors of publication	Panja, Anangamohan; Jana, Narayan Ch.; Brandão, Paula
Journal of publication	New J. Chem.
Year of publication	2017
Journal volume	41
Journal issue	18
Pages of publication	9784 - 9795
a	17.0179 ± 0.0004 Å
b	17.0179 ± 0.0004 Å
c	12.9851 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3760.6 ± 0.17 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	86
Hermann-Mauguin space group symbol	P 42/n
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.0738
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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