Information card for entry 2014190

Structure parameters

• Formula: C30 H29 Fe3 O2 P
• Calculated formula: C30 H29 Fe3 O2 P
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23[P](=O)([c]12[Fe]([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[cH]23)[c]12[Fe]([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[cH]23.O
• Title of publication: Triferrocenylphosphine oxide monohydrate
• Authors of publication: Muller, Alfred; Steyl, Gideon; Roodt, Andreas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: m386 - m388
• a: 10.01 ± 0.002 Å
• b: 11.9 ± 0.002 Å
• c: 11.92 ± 0.002 Å
• α: 76.51 ± 0.03°
• β: 70.23 ± 0.03°
• γ: 78.13 ± 0.03°
• Cell volume: 1286.8 ± 0.5 ų
• Cell temperature: 293 ± 2 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 significantly intense reflections: 0.0283
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes