Crystallography Open Database

Information card for entry 4349422

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Coordinates	4349422.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	{hydrotris(3,5-dimethylpyrazol-1-yl)borato}bis(phenolato)sulfidotungsten(V)
Formula	C27 H32 B N6 O2 S W
Calculated formula	C27 H32 B N6 O2 S W
SMILES	Cc1cc(C)n2[n]1[W]1([n]3c(C)cc(C)n3[BH]2n2c(cc(C)[n]12)C)(Oc1ccccc1)(Oc1ccccc1)=S
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	9.9067 ± 0.0007 Å
b	11.0138 ± 0.0007 Å
c	14.2504 ± 0.0009 Å
α	76.888 ± 0.001°
β	85.383 ± 0.001°
γ	65.518 ± 0.001°
Cell volume	1378.02 ± 0.16 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0289
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0609
Weighted residual factors for all reflections included in the refinement	0.0621
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4349422.cif