Crystallography Open Database

Information card for entry 4111715

Preview

Coordinates	4111715.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Benzenedicarbonyl[P-bis(N-pyrrolyl)(2-thiomethyl-N-pyrrolyl)phosphine]- chromium(0)
Formula	C21 H20 Cr N3 O2 P S
Calculated formula	C21 H20 Cr N3 O2 P S
SMILES	[Cr]12345(C#[O])(C#[O])([cH]6[cH]1[cH]2[cH]3[cH]4[cH]56)[P](n1c(SC)ccc1)(n1cccc1)n1cccc1
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	9.7378 ± 0.0005 Å
b	14.3953 ± 0.0005 Å
c	15.0391 ± 0.0007 Å
α	82.259 ± 0.002°
β	87.558 ± 0.002°
γ	82.399 ± 0.002°
Cell volume	2069.93 ± 0.16 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0943
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for all reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections	1.009
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
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.	4111715.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111715.cif
63319	2012-07-26	cif/ Adding structures of 4111715 via cif-deposit CGI script.	4111715.cif