Information card for entry 7011056

Structure parameters

• Formula: C33 H20 Fe3 Mo2 O7 S2
• Calculated formula: C33 H20 Fe3 Mo2 O7 S2
• SMILES: [Mo]123456789([Mo]%10%11%12%13%14%15%16%17%18%19([Fe]%20%21%22%232([Fe]1([S]4%21)([C]5%12%22=[C]%13(c1ccccc1)[C]%15(=[C]%14%23[Fe]%10%20(C#[O])(C#[O])C#[O])c1ccccc1)(C#[O])(C#[O])C#[O])([S]3%11)C#[O])[cH]1[cH]%16[cH]%17[cH]%18[cH]%191)[cH]1[cH]6[cH]7[cH]8[cH]91
• 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: 8.7776 ± 0.0011 Å
• b: 10.9285 ± 0.0013 Å
• c: 16.85 ± 0.002 Å
• α: 89.301 ± 0.002°
• β: 85.743 ± 0.002°
• γ: 80.224 ± 0.002°
• Cell volume: 1588.5 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections: 0.13
• Weighted residual factors for significantly intense reflections: 0.1195
• Goodness-of-fit parameter for all reflections: 0.978
• Goodness-of-fit parameter for significantly intense reflections: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No