Information card for entry 2008307

Structure parameters

• Chemical name: tetrabutylammonium bis(μ-benzenethiolato-S:S)hexacarbonyl-μ-pivalate-O:O'-dimolybdenum(Mo—Mo)
• Formula: C39 H55 Mo2 N O8 S2
• Calculated formula: C39 H55 Mo2 N O8 S2
• SMILES: [Mo]12([S]([Mo]([S]1c1ccccc1)(OC(=[O]2)C(C)(C)C)(C#[O])(C#[O])C#[O])c1ccccc1)(C#[O])(C#[O])C#[O].[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: A dimolybdenum(I) carbonyl compound with thiolate and carboxylate bridges: tetrabutylammonium bis(μ-benzenethiolato-<i>S</i>:<i>S</i>)hexacarbonyl-μ-pivalate-<i>O</i>:<i>O</i>'-dimolybdenum(<i>Mo</i>—<i>Mo</i>)
• Authors of publication: Pan, Guohua; Zhuang, Botao; Chen, Jiutong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 298 - 300
• a: 14.4791 ± 0.0002 Å
• b: 12.9825 ± 0.0002 Å
• c: 24.4658 ± 0.0003 Å
• α: 90°
• β: 104.79 ± 0.001°
• γ: 90°
• Cell volume: 4446.58 ± 0.11 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: 0.082
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections: 0.135
• Weighted residual factors for significantly intense reflections: 0.117
• Goodness-of-fit parameter for all reflections: 1.011
• Goodness-of-fit parameter for significantly intense reflections: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes