Crystallography Open Database

Information card for entry 4325071

Preview

Coordinates	4325071.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(benzene-1,2-diselenolato){hydrotris(3,5-dimethylpyrazol-1-yl)- borato}oxotungsten(V)
Formula	C24 H33 B N6 O Se2 W
Calculated formula	C21 H26 B N6 O Se2 W
SMILES	[W]123([Se]c4c(cccc4)[Se]2)(=O)[n]2n([BH](n4[n]1c(C)cc4C)n1[n]3c(C)cc1C)c(cc2C)C
Title of publication	Paramagnetic Oxotungsten(V) Complexes Containing the Hydrotris(3,5-dimethylpyrazol-1-yl)borate Ligand
Authors of publication	Stephen Sproules; Aston A. Eagle; Michelle K. Taylor; Robert W. Gable; Jonathan M. White; Charles G. Young
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	4503 - 4514
a	13.0665 ± 0.0011 Å
b	14.5613 ± 0.0012 Å
c	14.5214 ± 0.0012 Å
α	90°
β	99.888 ± 0.001°
γ	90°
Cell volume	2721.9 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0687
Weighted residual factors for all reflections included in the refinement	0.0699
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
179353 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/50.	4325071.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325071.cif
43523	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4325071 via cif-deposit CGI script.	4325071.cif