Information card for entry 7011055

Structure parameters

• Formula: C35 H20 Fe4 Mo2 O9 S2
• Calculated formula: C35 H20 Fe4 Mo2 O9 S2
• SMILES: [Mo]123456789([Mo]%10%11%12%13%14%15%16%17([Fe]%18%191([Fe]1%20%21%22%23([Fe]%24([Fe]2%101([S]4%12)([C]%13%18%20=[C]%19%21c1ccccc1)([C]5%22=[C]%23%24c1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])C#[O])([S]3%11)(C#[O])C#[O])[cH]1[cH]%14[cH]%15[cH]%16[cH]%171)[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: 16.37 ± 0.0005 Å
• b: 15.7216 ± 0.0005 Å
• c: 28.2246 ± 0.0006 Å
• α: 90°
• β: 99.169 ± 0.001°
• γ: 90°
• Cell volume: 7171.1 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for all reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0463
• Goodness-of-fit parameter for all reflections: 0.947
• Goodness-of-fit parameter for significantly intense reflections: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No