Crystallography Open Database

Information card for entry 4116172

Preview

Coordinates	4116172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 F3 Mo O3 S
Calculated formula	C12.5 H14.5 F2.5 Mo0.5 O2.5 S0.5
Title of publication	C-H Bond Activation in Aqueous Solution: Kinetics and Mechanism of H/D Exchange in Alcohols Catalyzed by Molybdocenes
Authors of publication	Christoph Balzarek; Timothy J. R. Weakley; David R. Tyler
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	9427 - 9434
a	12.018 ± 0.0014 Å
b	8.6571 ± 0.0006 Å
c	13.973 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1453.8 ± 0.3 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	6
Space group number	57
Hermann-Mauguin space group symbol	P b c m
Hall space group symbol	-P 2c 2b
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.029
Weighted residual factors for all reflections	0.034
Weighted residual factors for all reflections included in the refinement	0.033
Goodness-of-fit parameter for all reflections	1.51
Goodness-of-fit parameter for all reflections included in the refinement	1.59
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116172.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116172.cif
70751	2013-01-04	cif/ Adding structures of 4116172 via cif-deposit CGI script.	4116172.cif