Crystallography Open Database

Information card for entry 4514195

Preview

Coordinates	4514195.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H35 Cl Ni P2
Calculated formula	C32 H35 Cl Ni P2
SMILES	[Ni]123(Cl)([P](c4ccccc4)(CCCC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)[CH](=[CH]2C3)C
Title of publication	Deciphering the Mechanism of the Nickel-Catalyzed Hydroalkoxylation Reaction: A Combined Experimental and Computational Study
Authors of publication	Mifleur, Alexis; Mérel, Delphine S.; Mortreux, André; Suisse, Isabelle; Capet, Frédéric; Trivelli, Xavier; Sauthier, Mathieu; Macgregor, Stuart A.
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	10
Pages of publication	6915
a	10.3622 ± 0.0004 Å
b	11.0841 ± 0.0003 Å
c	13.1883 ± 0.0005 Å
α	100.947 ± 0.002°
β	102.623 ± 0.002°
γ	105.014 ± 0.002°
Cell volume	1377.98 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0539
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
202644 (current)	2017-11-07	cif/ Updating files of 4514194, 4514195 Original log message: Adding full bibliography for 4514194--4514195.cif.	4514195.cif
200885	2017-09-15	cif/ Adding structures of 4514195 via cif-deposit CGI script.	4514195.cif