Crystallography Open Database

Information card for entry 4089176

Preview

Coordinates	4089176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H44 Cl4 F6 Mo N4 O6 S2
Calculated formula	C40 H44 Cl4 F6 Mo N4 O6 S2
SMILES	[Mo]1(OS(=O)(=O)C(F)(F)F)(=C2N(C=CN2Cc2[n]1cccc2)c1c(cc(cc1C)C)C)(=Nc1c(cccc1C)C)(OS(=O)(=O)C(F)(F)F)=CC(C)(C)c1ccccc1.C(Cl)Cl.C(Cl)Cl
Title of publication	Molybdenum Imido Alkylidene Complexes Containing N- and C-Chelating N-Heterocyclic Carbenes
Authors of publication	Elser, Iris; Frey, Wolfgang; Wurst, Klaus; Buchmeiser, Michael R.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	24
Pages of publication	4106
a	16.6553 ± 0.0008 Å
b	16.0357 ± 0.0007 Å
c	18.7868 ± 0.0009 Å
α	90°
β	115.329 ± 0.002°
γ	90°
Cell volume	4535.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0589
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
238020 (current)	2019-11-24	cif/ Adding structures of 4089176, 4089177, 4089178 via cif-deposit CGI script.	4089176.cif