Information card for entry 4329393

Structure parameters

• Formula: C29 H19 Fe2 O5 P S2
• Calculated formula: C29 H19 Fe2 O5 P S2
• SMILES: [Fe]12([Fe]3([S]1c1ccccc1[S]23)(C#[O])(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• 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: 10.6019 ± 0.0006 Å
• b: 12.1058 ± 0.0007 Å
• c: 13.0037 ± 0.0007 Å
• α: 64.5114 ± 0.001°
• β: 66.7002 ± 0.0011°
• γ: 68.1529 ± 0.0011°
• Cell volume: 1341.99 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0338
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No