Crystallography Open Database

Information card for entry 7707948

Preview

Coordinates	7707948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H88 B2 Co N10
Calculated formula	C69 H88 B2 Co N10
SMILES	[Co]123[N](CC[N]1=C(N(C)C)N(C)C)(CC[N]2=C(N(C)C)N(C)C)CC[N]3=C(N(C)C)N(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Formation of cobalt-oxygen intermediates by dioxygen activation at a mononuclear nonheme cobalt(ii) center.
Authors of publication	Malik, Deesha D.; Chandra, Anirban; Seo, Mi Sook; Lee, Yong-Min; Farquhar, Erik R.; Mebs, Stefan; Dau, Holger; Ray, Kallol; Nam, Wonwoo
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	34
Pages of publication	11889 - 11898
a	17.8342 ± 0.0017 Å
b	19.1569 ± 0.0018 Å
c	18.2002 ± 0.0017 Å
α	90°
β	91.831 ± 0.005°
γ	90°
Cell volume	6214.9 ± 1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0873
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
268813 (current)	2021-09-06	cif/ Updating files of 7707948 Original log message: Adding full bibliography for 7707948.cif.	7707948.cif
267927	2021-08-04	cif/ Adding structures of 7707948 via cif-deposit CGI script.	7707948.cif