Crystallography Open Database

Information card for entry 4312197

Preview

Coordinates	4312197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H39 N O3 S2 Si W
Calculated formula	C32 H39 N O3 S2 Si W
SMILES	[W]1(Sc2c(S1)cccc2)(O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)(=O)=O.[N+](CC)(CC)(CC)CC
Title of publication	Oxygen/Sulfur Substitution Reactions of Tetraoxometalates Effected by Electrophilic Carbon and Silicon Reagents
Authors of publication	David V. Partyka; R. H. Holm
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	8609 - 8616
a	10.07 ± 0.002 Å
b	12.035 ± 0.002 Å
c	14.978 ± 0.003 Å
α	84.25 ± 0.03°
β	88.57 ± 0.03°
γ	65.48 ± 0.03°
Cell volume	1642.9 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.029
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0554
Weighted residual factors for all reflections included in the refinement	0.0574
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
179160 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/21.	4312197.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312197.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312197.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4312197.cif
3702	2010-11-17	../uploads/cif-deposit/cod/cif Adding structures of 4312197 via cif-deposit CGI script.	4312197.cif