Crystallography Open Database

Information card for entry 7116076

Preview

Coordinates	7116076.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Xantphos Ni 3-Hexyne
Formula	C45 H42 Ni O P2
Calculated formula	C45 H42 Ni O P2
SMILES	[Ni]12([P](c3c4Oc5c(C(c4ccc3)(C)C)cccc5[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[C](#[C]2CC)CC
Title of publication	Synthesis, mechanism of formation, and catalytic activity of Xantphos nickel pi-complexes
Authors of publication	Nicholas D. Staudaher; Ryan M. Stolley; Janis Louie
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15577
a	13.6794 ± 0.0003 Å
b	15.026 ± 0.0003 Å
c	17.7954 ± 0.0004 Å
α	90°
β	93.2001 ± 0.0014°
γ	90°
Cell volume	3652.08 ± 0.14 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.0826
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0713
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
180274 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60.	7116076.cif
129001	2014-12-22	cif/ Adding structures of 7116076, 7116077, 7116078 via cif-deposit CGI script.	7116076.cif