Crystallography Open Database

Information card for entry 4079877

Preview

Coordinates	4079877.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H39 Cl2 Mo2 O2 P
Calculated formula	C31 H39 Cl2 Mo2 O2 P
Title of publication	Electronic Structure and Reactivity of the Carbyne-Bridged Dimolybdenum Radical [Mo2(η5-C5H5)2(μ-CPh)(μ-PCy2)(μ-CO)]+
Authors of publication	Alvarez, M. Angeles; García, M. Esther; García-Vivó, Daniel; Menéndez, Sonia; Ruiz, Miguel A.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	1
Pages of publication	218
a	14.2293 ± 0.0005 Å
b	11.7167 ± 0.0005 Å
c	19.4308 ± 0.0006 Å
α	90°
β	110.289 ± 0.001°
γ	90°
Cell volume	3038.52 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0667
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1456
Goodness-of-fit parameter for all reflections included in the refinement	1.139
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178687 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/98.	4079877.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079877.cif
74091	2013-02-21	cif/ Adding structures of 4079876, 4079877, 4079878 via cif-deposit CGI script.	4079877.cif