Crystallography Open Database

Information card for entry 1558084

Preview

Coordinates	1558084.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(PNP)Co(Ph)(OAc)
Formula	C34 H48 Co N O2 P2
Calculated formula	C34 H48 Co N O2 P2
SMILES	[Co]123([P](C(C)C)(C(C)C)c5cc(ccc5N3c3c([P]1(C(C)C)C(C)C)cc(C)cc3)C)([O]=C(O2)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	33.34 ± 0.006 Å
b	13.858 ± 0.003 Å
c	14.143 ± 0.003 Å
α	90°
β	99.023 ± 0.002°
γ	90°
Cell volume	6454 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0805
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
257394 (current)	2020-10-06	cif/ Updating files of 1558082, 1558083, 1558084 Original log message: Adding full bibliography for 1558082--1558084.cif.	1558084.cif
253848	2020-07-06	cif/ Updating files of 1558082, 1558083, 1558084 Original log message: Adding full bibliography for 1558082--1558084.cif.	1558084.cif
252188	2020-05-20	cif/ Adding structures of 1558082, 1558083, 1558084 via cif-deposit CGI script.	1558084.cif