Information card for entry 4329392

Structure parameters

• Formula: C84 H15 Fe2 O5 P S4
• Calculated formula: C84 H15 Fe2 O5 P S4
• SMILES: [Fe]12([Fe]3([S]1c1ccccc1[S]23)([P](c1ccccc1)(c1ccccc1)C12C3c4c5c6c1c1c7c8c6c6c9c%10c8c8c7c7c%11c%12c8c8c%13c%12c%12c%14c%11c%11c7c1c2c1c%11c2c%14c7c%12c%11c%13c%12c(c%108)c9c8c(c56)c5c4c4c3c1c2c1c4c2c(c71)c%11c%12c8c52)(C#[O])C#[O])(C#[O])(C#[O])C#[O].C(=S)=S
• Title of publication: Electron Delocalization from the Fullerene Attachment to the Diiron Core within the Active-Site Mimics of [FeFe]Hydrogenase
• Authors of publication: Yu-Chiao Liu; Tao-Hung Yen; Yu-Jan Tseng; Ching-Han Hu; Gene-Hsiang Lee; Ming-Hsi Chiang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 5997 - 5999
• a: 11.1324 ± 0.0002 Å
• b: 18.2639 ± 0.0003 Å
• c: 25.9839 ± 0.0004 Å
• α: 90°
• β: 100.01 ± 0.0006°
• γ: 90°
• Cell volume: 5202.65 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0735
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No