Information card for entry 2203100

Structure parameters

• Chemical name: (Ferrocenylmethyl)trimethylammonium triiodide
• Formula: C14 H20 Fe I3 N
• Calculated formula: C14 H20 Fe I3 N
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C[N+](C)(C)C)[cH]1[cH]8[cH]7[cH]6[cH]51.I[I-]I
• Title of publication: (Ferrocenylmethyl)trimethylammonium triiodide
• Authors of publication: Blake, Alexander J.; Caltagirone, Claudia; Lippolis, Vito; Schröder, Martin; Wilson, Claire
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: m20 - m21
• a: 11.6959 ± 0.0009 Å
• b: 10.6136 ± 0.0009 Å
• c: 15.3474 ± 0.0012 Å
• α: 90°
• β: 91.638 ± 0.002°
• γ: 90°
• Cell volume: 1904.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes