Crystallography Open Database

Information card for entry 1004007

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Coordinates	1004007.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tungsten Sulfide cluster
Chemical name	octakis(μu~3~-sulfido)-hexakis(tert-butylamine)-hexa-tungsten tert-butylamine solvate
Formula	C32 H88 N8 S8 W6
Calculated formula	C32 H88 N8 S8 W6
SMILES	C(C)(C)(C)[NH2][W]123[S]5[W]67([NH2]C(C)(C)C)[S]1[W]18([NH2]C(C)(C)C)[S]4[W]9([S]6[W]65([NH2]C(C)(C)C)[S]2[W]4([NH2]C(C)(C)C)([S]69)[S]31)([NH2]C(C)(C)C)[S]78.NC(C)(C)C.NC(C)(C)C
Title of publication	Synthesis, Characterization, and Ligand Exchange Studies of W6S8L6 Cluster Compounds
Authors of publication	Song Jin; Ran Zhou; Ellen M. Scheuer; Jennifer Adamchuk; Lori L. Rayburn; Francis J. DiSalvo
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	2666 - 2674
a	23.1036 ± 0.0004 Å
b	20.8216 ± 0.0003 Å
c	11.497 Å
α	90°
β	99.703 ± 0.001°
γ	90°
Cell volume	5451.46 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for all reflections	0.0905
Weighted residual factors for significantly intense reflections	0.0747
Goodness-of-fit parameter for all reflections	1.061
Goodness-of-fit parameter for significantly intense reflections	0.969
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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