Crystallography Open Database

Information card for entry 4349424

Preview

Coordinates	4349424.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	{hydrotris(3,5-dimethylpyrazol-1-yl)borato}sulfido(toluene-3,4-dithiolato)tungsten(V)
Formula	C26 H36 B N6 O S3 W
Calculated formula	C26 H36 B N6 O S3 W
SMILES	c1(cc(C)n2[BH]3n4c(cc(C)[n]4[W]4([n]12)([n]1c(cc(C)n31)C)(=S)Sc1c(cc(cc1)C)S4)C)C.C1CCCO1
Title of publication	Mononuclear Sulfido-Tungsten(V) Complexes: Completing the Tp*MEXY (M = Mo, W; E = O, S) Series.
Authors of publication	Sproules, Stephen; Eagle, Aston A.; George, Graham N.; White, Jonathan M.; Young, Charles G.
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	9
Pages of publication	5189 - 5202
a	13.771 ± 0.004 Å
b	10.38 ± 0.003 Å
c	21.227 ± 0.006 Å
α	90°
β	103.156 ± 0.006°
γ	90°
Cell volume	2954.6 ± 1.5 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	0.095
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	0.791
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
233978 (current)	2019-11-23	cif/ Adding structures of 4349422, 4349423, 4349424 via cif-deposit CGI script.	4349424.cif