Crystallography Open Database

Information card for entry 4105659

Preview

Coordinates	4105659.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H38 B Cl F4 N2 P2 Pt
Calculated formula	C44 H38 B Cl F4 N2 P2 Pt
SMILES	[Pt](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)=C1N(c2c(N1)cccc2)C.[B](F)(F)(F)[F-]
Title of publication	Synthesis of NHC Complexes by Oxidative Addition of 2-Chloro-N-methylbenzimidazole
Authors of publication	Tim Kösterke; Tania Pape; F. Ekkehardt Hahn
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	2112 - 2115
a	10.4079 ± 0.0003 Å
b	12.9817 ± 0.0004 Å
c	16.6774 ± 0.0005 Å
α	102.085 ± 0.001°
β	104.508 ± 0.001°
γ	106.14 ± 0.001°
Cell volume	1998.96 ± 0.11 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0268
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0619
Weighted residual factors for all reflections included in the refinement	0.0629
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
178802 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/56.	4105659.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105659.cif
52420	2012-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4105659 via cif-deposit CGI script.	4105659.cif