Information card for entry 4079986

Structure parameters

• Formula: C25 H23 Fe P S
• Calculated formula: C25 H23 Fe P S
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@H](P(=S)(c1ccccc1)c1ccccc1)CC[c]15[cH]6[cH]7[cH]8[cH]91
• Title of publication: Synthesis, Molecular Structure, and Catalytic Evaluation of Centrostereogenic Ferrocenophane Phosphines
• Authors of publication: Štěpnička, Petr; Škoch, Karel; Císařová, Ivana
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 2
• Pages of publication: 623
• a: 20.0006 ± 0.0006 Å
• b: 6.4932 ± 0.0002 Å
• c: 16.3362 ± 0.0005 Å
• α: 90°
• β: 94.695 ± 0.001°
• γ: 90°
• Cell volume: 2114.43 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.019
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.0469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No