Information card for entry 4087706

Structure parameters

• Formula: C37 H25 Fe4 O7 P
• Calculated formula: C37 H25 Fe4 O7 P
• SMILES: [C]12(=[CH]3[CH]4=[C]([c]56[cH]7[cH]8[cH]9[cH]5[Fe]5%10%11%126789[cH]6[cH]5[cH]%10[cH]%11[cH]%126)([P]1(c1ccccc1)[Fe](C#[O])(C#[O])(C#[O])C#[O])[Fe]234(C#[O])(C#[O])C#[O])[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: Transition-Metal Carbonyl Complexes of 2,5-Diferrocenyl-1-phenyl-1H-phosphole
• Authors of publication: Miesel, Dominique; Hildebrandt, Alexander; Korb, Marcus; Schaarschmidt, Dieter; Lang, Heinrich
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 4293
• a: 11.0117 ± 0.0003 Å
• b: 17.3794 ± 0.0004 Å
• c: 17.7478 ± 0.0004 Å
• α: 90°
• β: 106.792 ± 0.003°
• γ: 90°
• Cell volume: 3251.69 ± 0.15 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No