Information card for entry 4305697

Structure parameters

• Formula: C31 H23 Fe2 I N O5 P S2
• Calculated formula: C31 H23 Fe2 I N O5 P S2
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)c1ccc(I)cc1)(C#[O])(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• Title of publication: Facile Synthesis and Functionality-Dependent Electrochemistry of Fe-Only Hydrogenase Mimics
• Authors of publication: Gang Si; Wen-Guang Wang; Hong-Yan Wang; Chen-Ho Tung; Li-Zhu Wu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8101 - 8111
• a: 9.53 ± 0.002 Å
• b: 10.208 ± 0.002 Å
• c: 17.497 ± 0.004 Å
• α: 73.396 ± 0.004°
• β: 79.637 ± 0.004°
• γ: 87.4 ± 0.004°
• Cell volume: 1604.5 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No