Information card for entry 4079987

Structure parameters

• Formula: C50 H46 Cl2 Fe2 P2 Pd
• Calculated formula: C50 H46 Cl2 Fe2 P2 Pd
• SMILES: [Pd](Cl)(Cl)([P]([C@H]1[c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2([cH]7[cH]8[cH]9[cH]%102)CC1)(c1ccccc1)c1ccccc1)[P]([C@H]1[c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2([cH]7[cH]8[cH]9[cH]%102)CC1)(c1ccccc1)c1ccccc1
• 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: 11.2875 ± 0.0003 Å
• b: 13.766 ± 0.0004 Å
• c: 14.7211 ± 0.0005 Å
• α: 102.974 ± 0.001°
• β: 109.236 ± 0.001°
• γ: 90.019 ± 0.001°
• Cell volume: 2097.71 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No