Information card for entry 7711186

Structure parameters

• Formula: C36 H33 Fe N P2
• Calculated formula: C36 H33 Fe N P2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)NCCP(c1ccccc1)c1ccccc1)[c]1([cH]5[cH]6[cH]7[cH]81)P(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: 16.611 ± 0.0008 Å
• b: 6.0131 ± 0.0002 Å
• c: 29.4131 ± 0.0013 Å
• α: 90°
• β: 96.128 ± 0.002°
• γ: 90°
• Cell volume: 2921.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No