Crystallography Open Database

Information card for entry 4335694

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Structure parameters

Common name	CoL(Ph)K(THF)
Formula	C49 H50 Co K N7 O
Calculated formula	C49 H50 Co K N7 O
Title of publication	Mixed-Valent Dicobalt and Iron-Cobalt Complexes with High-Spin Configurations and Short Metal-Metal Bonds
Authors of publication	Christopher M. Zall; Laura J. Clouston; Victor G. Young; Keying Ding; Hyun Jung Kim; Danylo Zherebetskyy; Yu-Sheng Chen; Eckhard Bill; Laura Gagliardi; Connie C. Lu
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	9216 - 9228
a	11.3407 ± 0.0005 Å
b	21.5502 ± 0.001 Å
c	17.922 ± 0.0008 Å
α	90°
β	92.494 ± 0.001°
γ	90°
Cell volume	4375.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0831
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1291
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4335694.cif
179459	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 4/33/56.	4335694.cif
101645	2014-02-18	cif/ Adding structures of 4335694 via cif-deposit CGI script.	4335694.cif