Information card for entry 7704657

Structure parameters

• Chemical name: PH2C(O)NHCH2[Fe]
• Formula: C12 H14 Fe N O P
• Calculated formula: C12 H14 Fe N O P
• SMILES: [Fe]12345678([c]9(CNC(=O)P)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Novel ferrocenyl functionalised phosphinecarboxamides: synthesis, characterisation and coordination.
• Authors of publication: Navrátil, Michal; Faria, Erica N.; Panahy, Geve; Císařová, Ivana; Goicoechea, Jose M.; Štěpnička, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 25
• Pages of publication: 8645 - 8651
• a: 9.6692 ± 0.0002 Å
• b: 9.2447 ± 0.0002 Å
• c: 25.8542 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2311.08 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No