Crystallography Open Database

Information card for entry 4111714

Preview

Coordinates	4111714.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dicarbonyl-triphenylphosphine-[P,S,S-tris(2-thiomethyl-N-pyrrolyl)- phosphine]chromium(0)
Formula	C35 H33 Cr N3 O2 P2 S3
Calculated formula	C35 H33 Cr N3 O2 P2 S3
SMILES	[Cr]12(C#[O])(C#[O])([S](c3n([P]2(n2cccc2[S]1C)n1cccc1SC)ccc3)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
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	12.0916 ± 0.0004 Å
b	17.4974 ± 0.0005 Å
c	16.9911 ± 0.0006 Å
α	90°
β	107.961 ± 0.001°
γ	90°
Cell volume	3419.65 ± 0.19 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
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	0.0673
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for all reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections	1.023
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	4111714.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111714.cif
63318	2012-07-26	cif/ Adding structures of 4111714 via cif-deposit CGI script.	4111714.cif