Information card for entry 4087707

Structure parameters

• Formula: C33 H25 Fe3 O3 P S
• Calculated formula: C33 H25 Fe3 O3 P S
• 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)([Fe]134(C#[O])(C#[O])C#[O])P2(c1ccccc1)=S)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12
• 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: 20.8201 ± 0.0007 Å
• b: 7.3072 ± 0.0002 Å
• c: 18.1931 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2767.84 ± 0.15 ų
• Cell temperature: 106 ± 2 K
• Ambient diffraction temperature: 106 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No