Information card for entry 4071826

Structure parameters

• Formula: C18 H42 Fe O5 P4
• Calculated formula: C18 H42 Fe O5 P4
• SMILES: [FeH]12([P](C)(C)CC[P]1(C)C)([P](C)(C)CC[P]2(C)C)C#[O].O=C(O)[O-].O1CCCC1
• Title of publication: Reductive Disproportionation of Carbon Dioxide at an Iron(II) Center
• Authors of publication: Allen, Olivia R.; Dalgarno, Scott J.; Field, Leslie D.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 14
• Pages of publication: 3328
• a: 9.2623 ± 0.0007 Å
• b: 17.5775 ± 0.0011 Å
• c: 16.578 ± 0.0013 Å
• α: 90°
• β: 103.317 ± 0.002°
• γ: 90°
• Cell volume: 2626.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No