Crystallography Open Database

Information card for entry 7127356

Preview

Coordinates	7127356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H56 Cu N2 P S2
Calculated formula	C47 H56 Cu N2 P S2
Title of publication	The first ring-expanded NHC-copper(i) phosphides as catalysts in the highly selective hydrophosphination of isocyanates.
Authors of publication	Horsley Downie, Thomas M.; Hall, Jonathan W.; Collier Finn, Thomas P.; Liptrot, David J.; Lowe, John P.; Mahon, Mary F.; McMullin, Claire L.; Whittlesey, Michael K.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	87
Pages of publication	13359 - 13362
a	10.7063 ± 0.0001 Å
b	12.6577 ± 0.0001 Å
c	32.3409 ± 0.0003 Å
α	90°
β	98.799 ± 0.001°
γ	90°
Cell volume	4331.17 ± 0.07 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0498
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
260706 (current)	2021-01-07	cif/ Updating files of 7127351, 7127352, 7127353, 7127354, 7127355, 7127356, 7127357 Original log message: Adding full bibliography for 7127351--7127357.cif.	7127356.cif
256904	2020-10-02	cif/ Adding structures of 7127351, 7127352, 7127353, 7127354, 7127355, 7127356, 7127357 via cif-deposit CGI script.	7127356.cif