Crystallography Open Database

Information card for entry 4108774

Preview

Coordinates	4108774.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H42 Mo P4 Se
Calculated formula	C20 H42 Mo P4 Se
SMILES	[Mo]12([CH](=[CH2]2)c2ccccc2[Se]1)([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	15.3325 ± 0.0009 Å
b	17.6221 ± 0.001 Å
c	19.508 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	5270.9 ± 0.5 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 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	0.0774
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	4108774.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108774.cif
57144	2012-05-17	cif/ Adding structures of 4108774 via cif-deposit CGI script.	4108774.cif