Crystallography Open Database

Information card for entry 4334332

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Structure parameters

Formula	C31 H40 Co F3 N2 O7 S
Calculated formula	C31 H40 Co F3 N2 O7 S
SMILES	[Co]123(Oc4c(cc(OC)cc4C=[N]2[C@@H]2CCCC[C@H]2[N]3=Cc2c(O1)c(cc(OC)c2)C(C)(C)C)C(C)(C)C)OS(=O)(=O)C(F)(F)F
Title of publication	Unique Ligand-Radical Character of an Activated Cobalt Salen Catalyst That Is Generated by Aerobic Oxidation of a Cobalt(II) Salen Complex
Authors of publication	Takuya Kurahashi; Hiroshi Fujii
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	3908 - 3919
a	11.024 ± 0.005 Å
b	11.684 ± 0.005 Å
c	24.933 ± 0.01 Å
α	90°
β	97.362 ± 0.007°
γ	90°
Cell volume	3185 ± 2 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.1918
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4334332.cif
179446	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/43.	4334332.cif
169182	2015-10-18	cif/4: Fixing Z values and formulae	4334332.cif
100150	2014-02-04	cif/ Adding structures of 4334332 via cif-deposit CGI script.	4334332.cif