Information card for entry 7041939

Structure parameters

• Formula: C9 H8 Fe2 O6 Se2 Sn
• Calculated formula: C9 H8 Fe2 O6 Se2 Sn
• SMILES: [Fe]12([Se]3[Fe]1([Se]2C[Sn]3(C)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Selenium makes the difference: protonation of [FeFe]-hydrogenase mimics with diselenolato ligands.
• Authors of publication: Abul-Futouh, Hassan; El-Khateeb, Mohammad; Görls, Helmar; Asali, Khalil Jamil; Weigand, Wolfgang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 9
• Pages of publication: 2937 - 2947
• a: 7.589 ± 0.0002 Å
• b: 11.1312 ± 0.0002 Å
• c: 19.3376 ± 0.0004 Å
• α: 90°
• β: 100.731 ± 0.001°
• γ: 90°
• Cell volume: 1604.97 ± 0.06 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.024
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No