Information card for entry 7711184

Structure parameters

• Formula: C39 H43 B2 Fe N O2 P2
• Calculated formula: C39 H43 B2 Fe N O2 P2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)NC(=O)C[P]([BH3])(c1ccccc1)c1ccccc1)[c]1([P]([BH3])(c2ccccc2)c2ccccc2)[cH]5[cH]6[cH]7[cH]81.O=C(C)C
• 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: 8.7618 ± 0.0003 Å
• b: 13.7584 ± 0.0006 Å
• c: 15.5032 ± 0.0006 Å
• α: 74.449 ± 0.001°
• β: 80.315 ± 0.001°
• γ: 80.869 ± 0.001°
• Cell volume: 1762.07 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No