Crystallography Open Database

Information card for entry 1557444

Preview

Coordinates	1557444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H35 F6 N5 Ni O2 P
Calculated formula	C31 H35 F6 N5 Ni O2 P
SMILES	c1cccc2C(C)(C)O[Ni]3([n]12)([n]1ccccc1)([n]1ccccc1C(C)(C)O3)[n]1ccccc1.[P](F)(F)(F)(F)(F)[F-].c1ccccn1
Title of publication	Concerted proton-electron transfer oxidation of phenols and hydrocarbons by a high-valent nickel complex.
Authors of publication	Fisher, Katherine J.; Feuer, Margalit L.; Lant, Hannah M. C.; Mercado, Brandon Q.; Crabtree, Robert H.; Brudvig, Gary W.
Journal of publication	Chemical science
Year of publication	2020
Journal volume	11
Journal issue	6
Pages of publication	1683 - 1690
a	22.4997 ± 0.0012 Å
b	8.4913 ± 0.0003 Å
c	17.7726 ± 0.0007 Å
α	90°
β	111.646 ± 0.005°
γ	90°
Cell volume	3156 ± 0.3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1434
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250230 (current)	2020-04-05	cif/ Updating files of 1557442, 1557443, 1557444 Original log message: Adding full bibliography for 1557442--1557444.cif.	1557444.cif
248749	2020-03-04	cif/ Adding structures of 1557442, 1557443, 1557444 via cif-deposit CGI script.	1557444.cif