Information card for entry 4319152

Structure parameters

• Common name: Cp2Mo(dsit),AsF6
• Chemical name: Bis(cyclopentadienyl)(4,5-diselenato-1,3-dithiole-2-thione)molybdenum(V) hexafluorophosphate
• Formula: C13 H10 As F6 Mo S3 Se2
• Calculated formula: C13 H10 As F6 Mo S3 Se2
• Title of publication: A Density Functional Study of the Highly Adaptable Molecular Structure of Mo(V) and W(V) Dithiolene Complexes: From Three-Dimensional Antiferromagnet to Spin Ladder
• Authors of publication: Benoît Domercq; Claude Coulon; Marc Fourmigué
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 371 - 378
• a: 9.071 ± 0.002 Å
• b: 20.868 ± 0.004 Å
• c: 10.243 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1938.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.1204
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.0576
• Goodness-of-fit parameter for all reflections: 1.018
• Goodness-of-fit parameter for significantly intense reflections: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No