Crystallography Open Database

Information card for entry 4331716

Preview

Coordinates	4331716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 B N6 O2 P S2 W
Calculated formula	C28 H32 B N6 O2 P S2 W
SMILES	[W]12(SP(=S)(c3ccccc3)c3ccccc3)(=O)([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)C#[O]
Title of publication	π-Acid/π-Base Carbonyloxo, Carbonylsulfido, and Mixed-Valence Complexes of Tungsten
Authors of publication	Thomas, Simon; Tiekink, Edward R. T.; Young, Charles G.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	1
Pages of publication	352 - 361
a	11.281 ± 0.002 Å
b	16.228 ± 0.006 Å
c	9.338 ± 0.002 Å
α	96.33 ± 0.02°
β	107.34 ± 0.02°
γ	73.03 ± 0.02°
Cell volume	1560.2 ± 0.8 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.072
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKalpha
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4331716.cif
97826	2014-01-29	cif/ Adding structures of 4331716 via cif-deposit CGI script.	4331716.cif