Information card for entry 2234169

Structure parameters

• Chemical name: 1-(Ferrocen-1-ylmethyl)-3-methylimidazol-3-ium hexafluoridophosphate
• Formula: C15 H17 F6 Fe N2 P
• Calculated formula: C15 H17 F6 Fe N2 P
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82CN1CN(C=C1)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: 1-(Ferrocen-1-ylmethyl)-3-methylimidazol-3-ium hexafluoridophosphate
• Authors of publication: Nyamori, Vincent O.; Zulu, Siphesihle M.; Omondi, Bernard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: m353
• a: 12.4226 ± 0.0002 Å
• b: 13.4414 ± 0.0002 Å
• c: 19.2137 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3208.25 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes