Crystallography Open Database

Information card for entry 4113917

Preview

Coordinates	4113917.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ph2BP2]Pt(Me)(P(C6F5)3)C6H6
Formula	C63 H43 B F15 P3 Pt
Calculated formula	C63 H43 B F15 P3 Pt
SMILES	[Pt]1([P](C[B](c2ccccc2)(c2ccccc2)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)C.c1ccccc1
Title of publication	Zwitterionic and Cationic Bis(phosphine) Platinum(II) Complexes: Structural, Electronic, and Mechanistic Comparisons Relevant to Ligand Exchange and Benzene C-H Activation Processes
Authors of publication	J. Christopher Thomas; Jonas C. Peters
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	8870 - 8888
a	11.096 ± 0.002 Å
b	12.329 ± 0.003 Å
c	20.719 ± 0.004 Å
α	96.85 ± 0.03°
β	103.38 ± 0.03°
γ	92.92 ± 0.03°
Cell volume	2728.7 ± 1.1 Å³
Cell temperature	96 ± 2 K
Ambient diffraction temperature	96 ± 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	0.0399
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0621
Weighted residual factors for all reflections included in the refinement	0.0654
Goodness-of-fit parameter for all reflections included in the refinement	1.21
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
178910 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/39.	4113917.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113917.cif
67193	2012-09-20	cif/ Adding structures of 4113917 via cif-deposit CGI script.	4113917.cif