Crystallography Open Database

Information card for entry 4109023

Preview

Coordinates	4109023.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H92 B N2 P3 Pd
Calculated formula	C61 H92 B N2 P3 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	17.119 ± 0.004 Å
b	16.313 ± 0.004 Å
c	21.541 ± 0.005 Å
α	90°
β	110.272 ± 0.004°
γ	90°
Cell volume	5643 ± 2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
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	0.0822
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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.	4109023.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109023.cif
57774	2012-05-21	cif/ Adding structures of 4109023 via cif-deposit CGI script.	4109023.cif