Information card for entry 7050942

Structure parameters

• Chemical name: 2-(diphenylphosphinoyl)ferrocenylmethanol
• Formula: C23 H21 Fe O2 P
• Calculated formula: C23 H21 Fe O2 P
• SMILES: [Fe]12345678([c]9([c]1(P(=O)(c1ccccc1)c1ccccc1)[cH]2[cH]3[cH]49)CO)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Hydrogen bonding and self-assembly in the crystal structures of ferrocenylmethanol derivatives having different phosphorus substituents on the ferrocene unit
• Authors of publication: Petr Štěpnička; Ivana Císařová
• Journal of publication: New J. Chem.
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 10
• Pages of publication: 1389 - 1396
• a: 7.8574 ± 0.0002 Å
• b: 10.1678 ± 0.0002 Å
• c: 12.1411 ± 0.0003 Å
• α: 90.566 ± 0.002°
• β: 100.6 ± 0.002°
• γ: 97.935 ± 0.002°
• Cell volume: 943.68 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No