Information card for entry 4075070

Structure parameters

• Formula: C25 H23 Fe2 O3 P
• Calculated formula: C25 H23 Fe2 O3 P
• SMILES: [Fe]123456([Fe]789%10(C1=O)(C2=O)(C#[O])[cH]1[cH]7[cH]8[cH]9[cH]%101)([P]1(C=C(C(=C1)C)C)c1ccccc1)[cH]1[cH]6[cH]5[cH]4[cH]31
• Title of publication: Mechanistic Insight into the Formation of Phosphaferrocene
• Authors of publication: Bitta, Joachim; Fassbender, Stefan; Reiss, Guido; Ganter, Christian
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 9
• Pages of publication: 2394
• a: 8.2305 ± 0.0013 Å
• b: 8.7775 ± 0.0014 Å
• c: 16.3203 ± 0.0019 Å
• α: 74.432 ± 0.012°
• β: 79.15 ± 0.012°
• γ: 79.994 ± 0.013°
• Cell volume: 1106 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No