Crystallography Open Database

Information card for entry 4115661

Preview

Coordinates	4115661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H75 B F4 N2 P2 Pt
Calculated formula	C41 H75 B F4 N2 P2 Pt
SMILES	[PtH](=C1N(C)C=CN1C)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1.[B](F)(F)(F)[F-]
Title of publication	Oxidative Addition of the Imidazolium Cation to Zerovalent Ni, Pd, and Pt: A Combined Density Functional and Experimental Study
Authors of publication	David S. McGuinness; Kingsley J. Cavell; Brian F. Yates; Brian W. Skelton; Allan H. White
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	8317 - 8328
a	12.245 ± 0.003 Å
b	16.533 ± 0.004 Å
c	21.36 ± 0.004 Å
α	90°
β	96.348 ± 0.005°
γ	90°
Cell volume	4297.7 ± 1.7 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
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	0.074
Residual factor for significantly intense reflections	0.038
Weighted residual factors for all reflections	0.044
Weighted residual factors for all reflections included in the refinement	0.04
Goodness-of-fit parameter for all reflections	1.035
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4115661.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115661.cif
69375	2012-12-14	cif/ Adding structures of 4115661 via cif-deposit CGI script.	4115661.cif