Crystallography Open Database

Information card for entry 4108776

Preview

Coordinates	4108776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 Mo P2 Se2
Calculated formula	C22 H30 Mo P2 Se2
SMILES	[Mo]12345([Se]c6c([CH]2=[CH]3[CH]4=[CH]5c2c([Se]1)cccc2)cccc6)([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	10.4797 ± 0.0004 Å
b	10.8499 ± 0.0004 Å
c	12.0185 ± 0.0004 Å
α	66.694 ± 0.001°
β	78.146 ± 0.001°
γ	69.722 ± 0.001°
Cell volume	1173.55 ± 0.07 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0529
Weighted residual factors for all reflections included in the refinement	0.0559
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	4108776.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108776.cif
57146	2012-05-17	cif/ Adding structures of 4108776 via cif-deposit CGI script.	4108776.cif