Crystallography Open Database

Information card for entry 4129377

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Structure parameters

Formula	C57 H96 Co2 K N8 O6 P3
Calculated formula	C57 H96 Co2 K N8 O6 P3
SMILES	[Co]123([Co]456[N](c7ccccc7N4C[P]1(C(C)C)C(C)C)(c1ccccc1N5C[P]2(C(C)C)C(C)C)c1ccccc1N6C[P]3(C(C)C)C(C)C)[N]#N.[N]123CC[O]4CC[O]5CC[N]67CC[O]8CC[O](CC1)[K]134578[O](CC2)CC[O]1CC6
Title of publication	Catalytic silylation of dinitrogen with a dicobalt complex.
Authors of publication	Siedschlag, Randall B.; Bernales, Varinia; Vogiatzis, Konstantinos D.; Planas, Nora; Clouston, Laura J.; Bill, Eckhard; Gagliardi, Laura; Lu, Connie C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	14
Pages of publication	4638 - 4641
a	21.5306 ± 0.0017 Å
b	19.8037 ± 0.0015 Å
c	31.964 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	13629 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.12
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1203
Weighted residual factors for all reflections included in the refinement	0.141
Goodness-of-fit parameter for all reflections included in the refinement	0.928
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4129377.cif
240102	2019-11-25	cif/ Adding structures of 4129375, 4129376, 4129377 via cif-deposit CGI script.	4129377.cif