Crystallography Open Database

Information card for entry 4116173

Preview

Coordinates	4116173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 Mo O5 S
Calculated formula	C21 H25 Mo O5 S
SMILES	[Mo]123456789(OCCO1)([c]1([cH]2[cH]3[cH]4[cH]51)C)[c]1([cH]9[cH]8[cH]7[cH]61)C.S(=O)(=O)([O-])c1ccc(cc1)C
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	12.2333 ± 0.0016 Å
b	12.779 ± 0.003 Å
c	14.8254 ± 0.002 Å
α	89.398 ± 0.016°
β	73.53 ± 0.015°
γ	68.792 ± 0.018°
Cell volume	2061 ± 0.7 Å³
Cell temperature	295.2 K
Ambient diffraction temperature	295 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	0.067
Residual factor for significantly intense reflections	0.042
Weighted residual factors for all reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.043
Goodness-of-fit parameter for all reflections	1.36
Goodness-of-fit parameter for all reflections included in the refinement	1.46
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.	4116173.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116173.cif
70752	2013-01-04	cif/ Adding structures of 4116173 via cif-deposit CGI script.	4116173.cif