Information card for entry 4316896

Structure parameters

• Common name: Cp2W(dmit), Br
• Chemical name: Bis(cyclopentadienyl)(&,3-dithiole-2-thione)-4,5-dithiolate)tunsten(V), bromide
• Formula: C13 H10 Br S5 W
• Calculated formula: C13 H10 Br S5 W
• SMILES: [W]123456789(SC%10SC(=S)SC=%10S1)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]9[cH]8[cH]7[cH]61.[Br-]
• Title of publication: Structural Distortions upon Oxidation in Heteroleptic [Cp2W(dmit)] Tungsten Dithiolene Complex: Combined Structural, Spectroscopic, and Magnetic Studies
• Authors of publication: Eric W. Reinheimer; Iwona Olejniczak; Andrzej Łapiński; Roman Świetlik; Olivier Jeannin; Marc Fourmigué
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 9777 - 9787
• a: 16.705 ± 0.003 Å
• b: 7.279 ± 0.0015 Å
• c: 12.856 ± 0.003 Å
• α: 90°
• β: 96.26 ± 0.03°
• γ: 90°
• Cell volume: 1553.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0244
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0337
• Weighted residual factors for all reflections included in the refinement: 0.0355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No