Information card for entry 7711190

Structure parameters

• Formula: C36 H31 Cl2 Fe N O P2 Pd
• Calculated formula: C36 H31 Cl2 Fe N O P2 Pd
• SMILES: [Pd]1(Cl)(Cl)[P]([c]23[Fe]456789%10([c]%11(NC(=O)C[P]1(c1ccccc1)c1ccccc1)[cH]4[cH]5[cH]6[cH]7%11)[cH]2[cH]8[cH]9[cH]3%10)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and coordination of hybrid phosphinoferrocenes with extended donor pendants
• Authors of publication: Navratil, Michal; Cisarova, Ivana; Štěpnička, Petr
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 9.7041 ± 0.0003 Å
• b: 10.3958 ± 0.0003 Å
• c: 16.2586 ± 0.0005 Å
• α: 91.82 ± 0.001°
• β: 94.537 ± 0.001°
• γ: 99.729 ± 0.001°
• Cell volume: 1609.84 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0224
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No