Crystallography Open Database

Information card for entry 1573992

Preview

Coordinates	1573992.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H42 Co F3 N2 P4
Calculated formula	C42 H42 Co F3 N2 P4
SMILES	[CoH]12([P]3(N(CCN3c3c([P]2(c2ccccc2)c2ccccc2)cccc3)c2c([P]1(c1ccccc1)c1ccccc1)cccc2)C(F)(F)F)[P](C)(C)C
Title of publication	Efficient and selective hydroboration of alkenes catalyzed by an air-stable (PP<sup>CF3</sup>P)CoI<sub>2</sub> precatalyst.
Authors of publication	Fitzsimmons, Matthew C.; Seith, Maria C.; Moore, Curtis E.; Thomas, Christine M.
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	13
Pages of publication	5717 - 5725
a	11.0941 ± 0.0004 Å
b	22.838 ± 0.0009 Å
c	15.192 ± 0.0006 Å
α	90°
β	93.182 ± 0.002°
γ	90°
Cell volume	3843.2 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.149
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298798 (current)	2025-04-05	cif/ Updating files of 1573992, 1573993, 1573994 Original log message: Adding full bibliography for 1573992--1573994.cif.	1573992.cif
297884	2025-02-27	cif/ Adding structures of 1573992, 1573993, 1573994 via cif-deposit CGI script.	1573992.cif