Information card for entry 4308623

Structure parameters

• Formula: C36 H84 O12 P6 S12 Se4 W4
• Calculated formula: C36 H84 O12 P6 S12 Se4 W4
• SMILES: [W]1234([Se]5[W]67([Se]8[W]9%10([Se]4[W]458([S]=P(S4)(OC(C)C)OC(C)C)SP(=[S]9)(OC(C)C)OC(C)C)([Se]36)[S]=P(S%10)(OC(C)C)OC(C)C)([S]=P(S7)(OC(C)C)OC(C)C)SP(=[S]1)(OC(C)C)OC(C)C)SP(=[S]2)(OC(C)C)OC(C)C
• Title of publication: Preparation and Properties of the Full Series of Cuboidal Clusters [MoxW4-xSe4(H2O)12]n+ (n= 4-6) and Their Derivatives
• Authors of publication: M. Sokolov; P. Esparza; R. Hernandez-Molina; J. G. Platas; A. Mederos; J. A. Gavin; R. Llusar; C. Vicent
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 1132 - 1141
• a: 13.4014 ± 0.0013 Å
• b: 13.657 ± 0.0014 Å
• c: 21.563 ± 0.002 Å
• α: 95.737 ± 0.002°
• β: 90.214 ± 0.002°
• γ: 106.734 ± 0.002°
• Cell volume: 3758.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1176
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No