Crystallography Open Database

Information card for entry 4134787

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Coordinates	4134787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H124 Br0.19 Co2 N10.3
Calculated formula	C79 H124 Br0.195 Co2 N10.29
Title of publication	Isolation of a Bimetallic Cobalt(III) Nitride and Examination of Its Hydrogen Atom Abstraction Chemistry and Reactivity Towards H2.
Authors of publication	Sengupta, Debabrata; Sandoval-Pauker, Christian; Schueller, Emily C.; Encerrado-Manriquez, Angela M; Metta-Magana, Alejandro J; Lee, Wen-Yee; Seshadri, Ram; Pintér, Balázs; Fortier, Skye
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	30.437 ± 0.002 Å
b	16.9734 ± 0.0011 Å
c	15.1227 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	7812.7 ± 0.9 Å³
Cell temperature	99.96 K
Ambient diffraction temperature	99.96 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
251093 (current)	2020-04-23	cif/ Adding structures of 4134787 via cif-deposit CGI script.	4134787.cif