Crystallography Open Database

Information card for entry 4079485

Preview

Coordinates	4079485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H31 F2 N O Si W
Calculated formula	C22 H31 F2 N O Si W
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[W]162345(C[CH]1=[CH]6[Si](C)(C)C)(c1c(ccc(c1)F)F)N=O)C)C)C)C
Title of publication	Thermal Chemistry of a Tungsten Trimethylsilylallyl Complex in Benzene and Fluorobenzenes
Authors of publication	Chow, Catherine; Patrick, Brian O.; Legzdins, Peter
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	23
Pages of publication	8159
a	11.4956 ± 0.0007 Å
b	11.1957 ± 0.0006 Å
c	17.5205 ± 0.0008 Å
α	90°
β	97.53 ± 0.004°
γ	90°
Cell volume	2235.5 ± 0.2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0508
Weighted residual factors for all reflections included in the refinement	0.0558
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
178683 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/94.	4079485.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079485.cif
72450	2013-01-21	cif/ Adding structures of 4079482, 4079483, 4079484, 4079485, 4079486 via cif-deposit CGI script.	4079485.cif