Information card for entry 4079989

Structure parameters

• Formula: C36 H37 Cl7 Fe N P Pd
• Calculated formula: C36 H37 Cl7 Fe N P Pd
• SMILES: [Pd]1(Cl)([P]([C@H]2[c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[c]3([cH]8[cH]9[cH]%10[cH]%113)CC2)(c2ccccc2)c2ccccc2)[N](Cc2c1cccc2)(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 10.8345 ± 0.0003 Å
• b: 18.1754 ± 0.0004 Å
• c: 19.7106 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3881.44 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No