Information card for entry 2204778

Structure parameters

• Chemical name: Tetra-n-butlyammonium μ-bromo-di-μ-cyclohexanethiolato-bis[tricarbonylmolybdenum(I)]
• Formula: C34 H58 Br Mo2 N O6 S2
• Calculated formula: C34 H58 Br Mo2 N O6 S2
• SMILES: [Mo]123([Mo]([Br]1)([S]2C1CCCCC1)([S]3C1CCCCC1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Tetra-<i>n</i>-butylammonium μ-bromo-di-μ-cyclohexanethiolato-bis[tricarbonylmolybdenum(I)]
• Authors of publication: Zhang-Feng Zhou; Yong-Qin Wei; Bo-Tao Zhuang; Ke-Chen Wu; Chao-Yong Mang; Tao Hong; Ming-Xi Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: m1857 - m1858
• a: 10.738 ± 0.005 Å
• b: 19.953 ± 0.01 Å
• c: 19.498 ± 0.009 Å
• α: 90°
• β: 91.863 ± 0.005°
• γ: 90°
• Cell volume: 4175 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes