Crystallography Open Database

Information card for entry 4131745

Preview

Coordinates	4131745.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H44 F12 Mo O6 Si
Calculated formula	C30 H44 F12 Mo O6 Si
SMILES	C(c1c(cc(cc1C)C)C)#[Mo]1(O[Si](OC(C)(C)C)(OC(C)(C)C)[O]1C(C)(C)C)(OC(C(F)(F)F)(C(F)(F)F)C)OC(C(F)(F)F)(C(F)(F)F)C
Title of publication	Molecular and Silica-Supported Molybdenum Alkyne Metathesis Catalysts: Influence of Electronics and Dynamics on Activity Revealed by Kinetics, Solid-State NMR, and Chemical Shift Analysis.
Authors of publication	Estes, Deven P.; Gordon, Christopher P.; Fedorov, Alexey; Liao, Wei-Chih; Ehrhorn, Henrike; Bittner, Celine; Zier, Manuel Luca; Bockfeld, Dirk; Chan, Ka Wing; Eisenstein, Odile; Raynaud, Christophe; Tamm, Matthias; Copéret, Christophe
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	48
Pages of publication	17597 - 17607
a	12.1338 ± 0.0002 Å
b	17.6931 ± 0.0004 Å
c	18.5004 ± 0.0004 Å
α	90°
β	103.389 ± 0.002°
γ	90°
Cell volume	3863.8 ± 0.14 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0854
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241914 (current)	2019-11-25	cif/ Adding structures of 4131745, 4131746 via cif-deposit CGI script.	4131745.cif