Information card for entry 4078204

Structure parameters

• Formula: C28 H24 Fe4 O6 P2
• Calculated formula: C28 H24 Fe4 O6 P2
• SMILES: [Fe]12(C#[O])(C#[O])(C#[O])[Fe](C#[O])(C#[O])(C#[O])([PH]1C[c]13[cH]4[Fe]56789%101([cH]3[cH]5[cH]46)[cH]1[cH]%10[cH]9[cH]8[cH]71)[PH]2C[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Bridgehead Hydrogen Atoms Are Important: Unusual Electrochemistry and Proton Reduction at Iron Dimers with Ferrocenyl-Substituted Phosphido Bridges
• Authors of publication: Gimbert-Suriñach, Carolina; Bhadbhade, Mohan; Colbran, Stephen B.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 9
• Pages of publication: 3480
• a: 7.7966 ± 0.0004 Å
• b: 31.8493 ± 0.0015 Å
• c: 11.5616 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2870.9 ± 0.2 ų
• Cell temperature: 155 ± 2 K
• Ambient diffraction temperature: 155 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No