Crystallography Open Database

Information card for entry 7043060

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Coordinates	7043060.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H45 N2 Ni O4 P
Calculated formula	C37 H45 N2 Ni O4 P
SMILES	[Ni]12([P](CCN3C=1N(C=C3)c1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1)[CH](C(=O)OCC)=[CH]2C(=O)OCC
Title of publication	Phosphine-functionalized NHC Ni(II) and Ni(0) complexes: synthesis, characterization and catalytic properties
Authors of publication	Rull, Silvia; Rama, Raquel J.; Álvarez, Eleuterio; Fructos, Manuel R.; Belderrain, Tomas R.; Nicasio, M. Carmen
Journal of publication	Dalton Trans.
Year of publication	2017
a	8.7746 ± 0.0004 Å
b	11.0588 ± 0.0005 Å
c	18.2168 ± 0.0008 Å
α	83.689 ± 0.002°
β	82.032 ± 0.002°
γ	79.558 ± 0.002°
Cell volume	1715.1 ± 0.13 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
196892 (current)	2017-05-23	cif/ Adding structures of 7043060 via cif-deposit CGI script.	7043060.cif