Crystallography Open Database

Information card for entry 4109022

Preview

Coordinates	4109022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H92 B Cl4 N3 P2 Pd
Calculated formula	C65 H92 B Cl4 N3 P2 Pd
Title of publication	Transient Palladadiphosphanylcarbenes: Singlet Carbenes with an "Inverse" Electronic Configuration (pπ2 instead of σ2) and Unusual Transannular Metal-Carbene Interactions (πC\ρightarrowPd Donation and σPd\ρightarrowC Back-donation)
Authors of publication	Joan Vignolle; Heinz Gornitzka; Laurent Maron; Wolfgang W. Schoeller; Didier Bourissou; Guy Bertrand
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	978 - 985
a	36.164 ± 0.004 Å
b	12.5747 ± 0.0014 Å
c	13.9696 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	6352.7 ± 1.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178836 (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 4/10/90.	4109022.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109022.cif
57773	2012-05-21	cif/ Adding structures of 4109022 via cif-deposit CGI script.	4109022.cif