Crystallography Open Database

Information card for entry 4129376

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Structure parameters

Formula	C39 H60 Co2 N4 P3
Calculated formula	C39 H60 Co2 N4 P3
SMILES	[Co]1234[Co]56[P](CN2c2c([N]1(c1ccccc1N3C[P]5(C(C)C)C(C)C)c1ccccc1N4C[P]6(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C
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	24.6 ± 0.002 Å
b	14.0091 ± 0.0013 Å
c	12.6805 ± 0.0012 Å
α	90°
β	97.223 ± 0.001°
γ	90°
Cell volume	4335.3 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	4129376.cif
240102	2019-11-25	cif/ Adding structures of 4129375, 4129376, 4129377 via cif-deposit CGI script.	4129376.cif