Crystallography Open Database

Information card for entry 1558082

Preview

Coordinates	1558082.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H50 Co N P2 S
Calculated formula	C38 H50 Co N P2 S
SMILES	[Co]12(Sc3ccccc3)([P](c3c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c3)C)(C(C)C)C(C)C)c1ccccc1
Title of publication	Concerted aryl-sulfur reductive elimination from PNP pincer-supported Co(iii) and subsequent Co(i)/Co(iii) comproportionation.
Authors of publication	Foley, Bryan J.; Palit, Chandra Mouli; Bhuvanesh, Nattamai; Zhou, Jia; Ozerov, Oleg V.
Journal of publication	Chemical science
Year of publication	2020
Journal volume	11
Journal issue	23
Pages of publication	6075 - 6084
a	14.5788 ± 0.0007 Å
b	14.6329 ± 0.0007 Å
c	16.7346 ± 0.0008 Å
α	90°
β	96.683 ± 0.003°
γ	90°
Cell volume	3545.7 ± 0.3 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	6
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	0.0673
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
257394 (current)	2020-10-06	cif/ Updating files of 1558082, 1558083, 1558084 Original log message: Adding full bibliography for 1558082--1558084.cif.	1558082.cif
253848	2020-07-06	cif/ Updating files of 1558082, 1558083, 1558084 Original log message: Adding full bibliography for 1558082--1558084.cif.	1558082.cif
252188	2020-05-20	cif/ Adding structures of 1558082, 1558083, 1558084 via cif-deposit CGI script.	1558082.cif