Crystallography Open Database

Information card for entry 4111716

Preview

Coordinates	4111716.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(eta6-Benzene)dicarbonyl{P-bis(N-pyrrolyl)[2-(N,N-dimethylcarbamoyl)- pyrrolyl]phosphine}chromium(0)
Formula	C23 H23 Cr N4 O3 P
Calculated formula	C23 H23 Cr N4 O3 P
Title of publication	Accelerated Arene Ligand Exchange in the (Arene)Cr(CO)2L Series
Authors of publication	M. F. Semmelhack; Anatoly Chlenov; Douglas M. Ho
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	7759 - 7773
a	8.0625 ± 0.0001 Å
b	13.2833 ± 0.0002 Å
c	10.8836 ± 0.0002 Å
α	90°
β	108.951 ± 0.001°
γ	90°
Cell volume	1102.42 ± 0.03 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0585
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for all reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections	1.053
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
178888 (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 4/11/17.	4111716.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111716.cif
63320	2012-07-26	cif/ Adding structures of 4111716 via cif-deposit CGI script.	4111716.cif