Information card for entry 4311089

Structure parameters

• Common name: [(Me-triazoliumCH2)2Fec][I]2 + H2O
• Formula: C18 H24 Fe I2 N6 O
• Calculated formula: C18 H24 Fe I2 N6 O
• SMILES: O.[cH]12[cH]3[cH]4[cH]5[c]1(Cn1nc[n+](c1)C)[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82Cn1nc[n+](c1)C.[I-].[I-]
• Title of publication: The First (Ferrocenylmethyl)imidazolium and (Ferrocenylmethyl)triazolium Room Temperature Ionic Liquids
• Authors of publication: Ye Gao; Brendan Twamley; Jeanne M. Shreeve
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 3406 - 3412
• a: 9.6962 ± 0.0019 Å
• b: 11.259 ± 0.002 Å
• c: 11.964 ± 0.002 Å
• α: 67.49 ± 0.03°
• β: 77.62 ± 0.03°
• γ: 69.99 ± 0.03°
• Cell volume: 1128.5 ± 0.5 ų
• Cell temperature: 84 ± 2 K
• Ambient diffraction temperature: 84 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No