Information card for entry 2008021

Structure parameters

• Formula: C34 H44 Br Cl2 Mo2 N O6 S2
• Calculated formula: C34 H44 Br Cl2 Mo2 N O6 S2
• SMILES: [Mo]12([Br]3)([S]([Mo]23([S]1c1ccc(cc1)Cl)(C#[O])(C#[O])C#[O])c1ccc(cc1)Cl)(C#[O])(C#[O])C#[O].[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: A Hetero-Tribridged Dinuclear Molybdenum Compound [Bu~4~N][Mo~2~(CO)~6~(<i>p</i>-Cl-C~6~H~4~ S)~2~Br]
• Authors of publication: Pan, Guohua; Zhuang, Botao; Chen, Jiutong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1815 - 1816
• a: 9.57 ± 0.0003 Å
• b: 20.2292 ± 0.0007 Å
• c: 22.1484 ± 0.0005 Å
• α: 90°
• β: 100.122 ± 0.001°
• γ: 90°
• Cell volume: 4221 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.1922
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections: 0.2497
• Weighted residual factors for significantly intense reflections: 0.1591
• Goodness-of-fit parameter for all reflections: 0.886
• Goodness-of-fit parameter for significantly intense reflections: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No