Crystallography Open Database

Information card for entry 4514194

Preview

Coordinates	4514194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H43 Cl Ni P2
Calculated formula	C36 H35 Cl Ni P2
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	12.3832 ± 0.0005 Å
b	17.1052 ± 0.0006 Å
c	17.3844 ± 0.0007 Å
α	90°
β	106.111 ± 0.002°
γ	90°
Cell volume	3537.7 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0364
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0747
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4514194.cif
200884	2017-09-15	cif/ Adding structures of 4514194 via cif-deposit CGI script.	4514194.cif