Information card for entry 4320627

Structure parameters

• Formula: C34 H48 Mo N S6
• Calculated formula: C34 H48 Mo N S6
• SMILES: [Mo]123(Sc4c(S1)cccc4)(Sc1c(S3)cccc1)Sc1c(S2)cccc1.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: X-ray Structure of (Bun4N)[Mo(1,2-Benzenedithiolate)3]. Trigonal-Prismatic versus Octahedral Coordination in Tris(1,2-Benzenedithiolate) Complexes
• Authors of publication: Antonio Cervilla; Elisa Llopis; Dolores Marco; Francisco Pérez
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6525 - 6528
• a: 19.749 ± 0.004 Å
• b: 11.019 ± 0.003 Å
• c: 17.324 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3769.9 ± 1.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.2813
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.0469
• Goodness-of-fit parameter for all reflections: 1.047
• Goodness-of-fit parameter for significantly intense reflections: 1.379
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No