Information card for entry 2005803

Structure parameters

• Chemical name: Tetrakis(μ-thiobenzoato-O,S)bis(triphenylphosphineoxide-O)dimolybdenum(II)
• Formula: C64 H50 Mo2 O6 P2 S4
• Calculated formula: C64 H50 Mo2 O6 P2 S4
• SMILES: P(=[O][Mo]1234[Mo](OC(=[S]3)c3ccccc3)(OC(=[S]4)c3ccccc3)([O]=P(c3ccccc3)(c3ccccc3)c3ccccc3)([S]=C(O1)c1ccccc1)[S]=C(O2)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A 1:2 Adduct of Tetrakis(μ-thiobenzoato-<i>O</i>,<i>S</i>)dimolybdenum(II)(<i>Mo{—</i>Mo}) with Triphenylphosphine Oxide, [Mo~2~(C~7~H~5~OS)~4~].2[(C~6~H~5~)~3~OP]
• Authors of publication: Cindrić, M.; Vrdoljak, V.; Matković-Čalogović, D.; Kamenar, B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3016 - 3018
• a: 11.936 ± 0.002 Å
• b: 20.053 ± 0.003 Å
• c: 12.306 ± 0.003 Å
• α: 90°
• β: 93.48 ± 0.01°
• γ: 90°
• Cell volume: 2940 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1239
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections: 0.1144
• Weighted residual factors for significantly intense reflections: 0.0933
• Goodness-of-fit parameter for all reflections: 0.974
• Goodness-of-fit parameter for significantly intense reflections: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No