Crystallography Open Database

Information card for entry 7120802

7120801 << 7120802 >> 7120803

Preview

Coordinates	7120802.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	complex 2
Formula	C47 H62 F3 N3 O5 S W
Calculated formula	C47 H62 F3 N3 O5 S W
SMILES	[W]1(OCC[O]1C)(=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(=Nc1c(cccc1C(C)C)C(C)C)=CC(C)(C)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
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	16.2173 ± 0.0008 Å
b	17.5402 ± 0.0009 Å
c	17.1966 ± 0.0009 Å
α	90°
β	109.557 ± 0.002°
γ	90°
Cell volume	4609.4 ± 0.4 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	0.0631
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1112
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.	7120802.cif