Information card for entry 7011057

Structure parameters

• Formula: C33 H20 Fe3 Mo2 O7 Se2
• Calculated formula: C33 H20 Fe3 Mo2 O7 Se2
• SMILES: [Mo]123456789([Mo]%10%11%12%13%14%15%16%17%18%19([Fe]%20%21%22%232([Fe]1([Se]4%21)([C]5%12%22=[C]%13([C]%15(=[C]%14%23[Fe]%10%20(C#[O])(C#[O])C#[O])c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])([Se]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: 8.871 ± 0.003 Å
• b: 10.901 ± 0.003 Å
• c: 17.446 ± 0.005 Å
• α: 92.066 ± 0.005°
• β: 98.906 ± 0.006°
• γ: 105.792 ± 0.006°
• Cell volume: 1598.4 ± 0.8 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: 0.1026
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections: 0.1178
• Weighted residual factors for significantly intense reflections: 0.083
• Goodness-of-fit parameter for all reflections: 0.835
• Goodness-of-fit parameter for significantly intense reflections: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No