Crystallography Open Database

Information card for entry 4346950

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Structure parameters

Formula	C54 H72 B Co F4 N6
Calculated formula	C54 H72 B Co F4 N6
SMILES	c1cc(cc2c3cc(cc[n]3[Co]34([n]12)([n]1ccc(cc1c1cc(cc[n]41)C(C)(C)C)C(C)(C)C)[n]1ccc(cc1c1cc(cc[n]31)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.[B](F)(F)(F)[F-]
Title of publication	Molecular and Electronic Structures of Homoleptic Six-Coordinate Cobalt(I) Complexes of 2,2':6',2″-Terpyridine, 2,2'-Bipyridine, and 1,10-Phenanthroline. An Experimental and Computational Study.
Authors of publication	England, Jason; Bill, Eckhard; Weyhermüller, Thomas; Neese, Frank; Atanasov, Mihail; Wieghardt, Karl
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	24
Pages of publication	12002 - 12018
a	24.305 ± 0.003 Å
b	16.826 ± 0.002 Å
c	13.773 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5632.6 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1476
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4346950.cif
232080	2019-11-23	cif/ Adding structures of 4346944, 4346945, 4346946, 4346947, 4346948, 4346949, 4346950, 4346951, 4346952 via cif-deposit CGI script.	4346950.cif