Crystallography Open Database

Information card for entry 4105657

Preview

Coordinates	4105657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H40 B Cl3 F4 N2 P2 Pd
Calculated formula	C45 H38 B Cl3 F4 N2 P2 Pd
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	12.7079 ± 0.0004 Å
b	10.4589 ± 0.0004 Å
c	33.0698 ± 0.0012 Å
α	90°
β	94.433 ± 0.001°
γ	90°
Cell volume	4382.2 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	4105657.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105657.cif
52418	2012-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4105657 via cif-deposit CGI script.	4105657.cif