Crystallography Open Database

Information card for entry 7127354

Preview

Coordinates	7127354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H50 Cu N2 P
Calculated formula	C40 H50 Cu N2 P
SMILES	[Cu]([P](c1ccccc1)c1ccccc1)=C1N(CCCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
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	12.8035 ± 0.0003 Å
b	16.6298 ± 0.0004 Å
c	17.6961 ± 0.0004 Å
α	104.81 ± 0.002°
β	90.293 ± 0.002°
γ	95.555 ± 0.002°
Cell volume	3623.82 ± 0.15 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation probe	x-ray
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
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.	7127354.cif
256904	2020-10-02	cif/ Adding structures of 7127351, 7127352, 7127353, 7127354, 7127355, 7127356, 7127357 via cif-deposit CGI script.	7127354.cif