Crystallography Open Database

Information card for entry 4349423

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Coordinates	4349423.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	{hydrotris(3,5-dimethylpyrazol-1-yl)borato}bis(selenophenolato)sulfidotungsten(V)
Formula	C27 H32 B N6 S Se2 W
Calculated formula	C27 H32 B N6 S Se2 W
SMILES	Cc1cc(C)n2[BH]3n4c(cc(C)[n]4[W]([n]12)([n]1c(C)cc(C)n31)(=S)([Se]c1ccccc1)[Se]c1ccccc1)C
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	15.0462 ± 0.0014 Å
b	26.833 ± 0.003 Å
c	14.4646 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	5839.9 ± 1 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1185
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	4349423.cif