Information card for entry 7050943

Structure parameters

• Chemical name: 2-(diphenylthiophosphoryl)ferrocenylmethanol
• Formula: C23 H21 Fe O P S
• Calculated formula: C23 H21 Fe O P S
• SMILES: [Fe]12345678([c]9([c]1(P(=S)(c1ccccc1)c1ccccc1)[cH]2[cH]3[cH]49)CO)[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: 8.6792 ± 0.0001 Å
• b: 17.6265 ± 0.0003 Å
• c: 13.2883 ± 0.0002 Å
• α: 90°
• β: 105.749 ± 0.001°
• γ: 90°
• Cell volume: 1956.58 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0328
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No