Information card for entry 7050704

Structure parameters

• Formula: C16 H30 Fe N O6 P
• Calculated formula: C16 H30 Fe N O6 P
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[c]7([cH]6[cH]51)C[N+](C)(C)C.P(=O)(O)(O)[O-].O.OCC
• Title of publication: (Ferrocenylmethyl)trimethylammonium cation: a very simple probe for the electro-chemical sensing of dihydrogen phosphate and ATP anionsElectronic supplementary information (ESI) available: cyclic voltammograms of 1 in the presence of increasing amounts of ATP2‒ or HSO4‒. See http://www.rsc.org/suppdata/nj/b1/b107713a/
• Authors of publication: Reynes, Olivier; Moutet, Jean-Claude; Pecaut, Jacques; Royal, Guy; Saint-Aman, Eric
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 1
• Pages of publication: 9
• a: 17.024 ± 0.005 Å
• b: 13.573 ± 0.003 Å
• c: 8.4498 ± 0.0019 Å
• α: 90°
• β: 95.71 ± 0.015°
• γ: 90°
• Cell volume: 1942.8 ± 0.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.0517
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No