Crystallography Open Database

Information card for entry 7120804

7120803 << 7120804 >> 7120805

Preview

Coordinates	7120804.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	compound 5
Formula	C31 H45 Cl2 F3 N2 O3 S
Calculated formula	C31 H45 Cl2 F3 N2 O3 S
SMILES	N1(C(=[N+](CC1)c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F.ClCCCl
Title of publication	N-Heterocyclic Carbene-Induced Transmethylation in Tungsten Imido Alkylidene Bistriflates: Unexpected Formation of an N-Heterocyclic Olefin Complex
Authors of publication	Imbrich, Dominik; Frey, Wolfgang; Buchmeiser, Michael R.
Journal of publication	Chem. Commun.
Year of publication	2017
a	11.6954 ± 0.0011 Å
b	16.0357 ± 0.0014 Å
c	18.034 ± 0.0013 Å
α	90°
β	92.943 ± 0.002°
γ	90°
Cell volume	3377.7 ± 0.5 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
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	0.1161
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1242
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
202139 (current)	2017-10-19	cif/ Adding structures of 7120801, 7120802, 7120803, 7120804 via cif-deposit CGI script.	7120804.cif