Information card for entry 7008471

Structure parameters

• Common name: disodium ferrocenylphosphonate pentahydrate
• Chemical name: disodium ferrocenylphosphonate pentahydrate
• Formula: C10 H19 Fe Na2 O8 P
• Calculated formula: C10 H19 Fe Na2 O8 P
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)P(=O)([O-])[O-])[cH]1[cH]8[cH]7[cH]6[cH]51.[Na+].[Na+].O.O.O.O.O
• Title of publication: Redox-active pH-responsive molecules: ferrocenylphosphonic acid, ferrocenylmethylphosphonic acid and 1,1'-ferrocenylbisphosphonic acid. Structural determination of FcPO3Na2.5H2O.
• Authors of publication: Oms, Olivier; van der Lee, Arie; Le Bideau, Jean; Leclercq, Dominique
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 11
• Pages of publication: 1903 - 1909
• a: 12.985 ± 0.001 Å
• b: 7.7217 ± 0.0006 Å
• c: 15.383 ± 0.001 Å
• α: 90°
• β: 92.508 ± 0.007°
• γ: 90°
• Cell volume: 1540.9 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for all reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0326
• Weighted residual factors for all reflections included in the refinement: 0.0326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No