Crystallography Open Database

Information card for entry 7127357

Preview

Coordinates	7127357.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H57 Cu N3 O P
Calculated formula	C44 H57 Cu N3 O P
SMILES	[Cu](N(C(C)C)C(=O)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	12.5486 ± 0.0001 Å
b	18.9533 ± 0.0001 Å
c	17.66 ± 0.0001 Å
α	90°
β	106.233 ± 0.001°
γ	90°
Cell volume	4032.76 ± 0.05 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
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
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.	7127357.cif
256904	2020-10-02	cif/ Adding structures of 7127351, 7127352, 7127353, 7127354, 7127355, 7127356, 7127357 via cif-deposit CGI script.	7127357.cif