Information card for entry 2006753

Structure parameters

• Chemical name: 1,1'-Bis(diphenylphosphine oxide)ferrocene Monohydrate at 173 K
• Formula: C34 H30 Fe O3 P2
• Calculated formula: C34 H30 Fe O3 P2
• Title of publication: A New Modification of 1,1'-Bis(diphenylphosphine oxide)ferrocene at 173K
• Authors of publication: Bolte, Michael; Naumann, Frank; Hashmi, A. Stephen K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1785 - 1786
• a: 22.5535 ± 0.0001 Å
• b: 10.4998 ± 0.0001 Å
• c: 12.1717 ± 0.0002 Å
• α: 90°
• β: 96.116 ± 0.001°
• γ: 90°
• Cell volume: 2865.94 ± 0.06 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.109
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for all reflections: 0.142
• Weighted residual factors for significantly intense reflections: 0.13
• Goodness-of-fit parameter for all reflections: 1.123
• Goodness-of-fit parameter for significantly intense reflections: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes