Information card for entry 7050940

Structure parameters

• Chemical name: rac-[2-(diphenylphosphino)ferrocenyl]methyl acetate
• Formula: C25 H23 Fe O2 P
• Calculated formula: C25 H23 Fe O2 P
• SMILES: [Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)P(c1ccccc1)c1ccccc1)COC(=O)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 10.2946 ± 0.0002 Å
• b: 10.9414 ± 0.0002 Å
• c: 10.9792 ± 0.0002 Å
• α: 87.57 ± 0.001°
• β: 66.034 ± 0.001°
• γ: 71.624 ± 0.001°
• Cell volume: 1067.18 ± 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: 0.033
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No