Crystallography Open Database

Information card for entry 7714242

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Coordinates	7714242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H68 B2 Co N6
Calculated formula	C68 H68 B2 Co N6
SMILES	[Co]123([n]4ccccc4C[N]3(CC[N]1(Cc1[n]2cccc1)C)C)([N]#CC)[N]#CC.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Mechanistic Insights of Nitric Oxide Oxygenation (NOO) Reactions of {CrNO}5 & {CoNO}8
Authors of publication	C S, Akshaya Keerthi; Das, Sandip; kulbir, Kulbir; Bhardwaj, Prabhakar; Sk, Md Palashuddin; Kumar, Pankaj
Journal of publication	Dalton Transactions
Year of publication	2023
a	24.9696 ± 0.0016 Å
b	37.384 ± 0.003 Å
c	18.0414 ± 0.0011 Å
α	90°
β	133.598 ± 0.002°
γ	90°
Cell volume	12196.2 ± 1.5 Å³
Cell temperature	297 K
Ambient diffraction temperature	297 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.1424
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
287011 (current)	2023-10-18	cif/ Adding structures of 7714242, 7714243 via cif-deposit CGI script.	7714242.cif