Crystallography Open Database

Information card for entry 4108771

Preview

Coordinates	4108771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H42 Mo P4 S
Calculated formula	C20 H42 Mo P4 S
SMILES	[Mo]12([CH](=[CH2]2)c2ccccc2S1)([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[P](C)(C)C
Title of publication	Reactivity of Mo(PMe3)6 towards Benzothiophene and Selenophenes: New Pathways Relevant to Hydrodesulfurization
Authors of publication	Daniela Buccella; Kevin E. Janak; Gerard Parkin
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	16187 - 16189
a	15.366 ± 0.0007 Å
b	17.5521 ± 0.0008 Å
c	19.3972 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	5231.5 ± 0.4 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0293
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.054
Weighted residual factors for all reflections included in the refinement	0.0578
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
178833 (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 4/10/87.	4108771.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108771.cif
57141	2012-05-17	cif/ Adding structures of 4108771 via cif-deposit CGI script.	4108771.cif