Information card for entry 7011054

Structure parameters

• Formula: C34 H20 Fe3 Mo2 O8 S2
• Calculated formula: C34 H20 Fe3 Mo2 O8 S2
• SMILES: [Mo]123456789([Mo]%10%11%12%13%14%15%16%17%18([Fe]1([S]3%11)([C]5%13=[C]%14(c1ccccc1)[C]13[Fe]5%112%10([Fe]1([C]=35c1ccccc1)(C%11=O)(C#[O])(C#[O])C#[O])([S]4%12)C#[O])(C#[O])(C#[O])C#[O])[cH]1[cH]%15[cH]%16[cH]%17[cH]%181)[cH]1[cH]9[cH]8[cH]7[cH]61
• Title of publication: Synthesis, structure and mechanism of formation of chalcogen-stabilised mixed-metal clusters featuring acetylide bridging and acetylide coupling
• Authors of publication: Pradeep Mathur; Moawia O. Ahmed; John H. Kaldis; Michael J. McGlinchey
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 4
• Pages of publication: 619 - 629
• a: 10.2463 ± 0.0009 Å
• b: 18.9432 ± 0.0009 Å
• c: 17.4513 ± 0.0004 Å
• α: 90°
• β: 92.538 ± 0.005°
• γ: 90°
• Cell volume: 3383.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.052
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for all reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.0563
• Goodness-of-fit parameter for all reflections: 0.966
• Goodness-of-fit parameter for significantly intense reflections: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No