Information card for entry 4500212

Structure parameters

• Formula: C22 H24 Fe I N3
• Calculated formula: C22 H24 Fe I N3
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82c1ccc(cc1)n1c[n+](CCCC)nc1.[I-]
• Title of publication: Assembled Structures and Cation−Anion Interactions in Crystals of Alkylimidazolium and Alkyltriazolium Iodides with Ferrocenyl Substituents
• Authors of publication: Mochida, Tomoyuki; Miura, Yuji; Shimizu, Fumiko
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 262
• a: 15.4138 ± 0.0015 Å
• b: 13.9173 ± 0.0011 Å
• c: 9.6697 ± 0.0008 Å
• α: 90°
• β: 97.185 ± 0.005°
• γ: 90°
• Cell volume: 2058 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.1142
• Residual factor for significantly intense reflections: 0.113
• Weighted residual factors for significantly intense reflections: 0.3168
• Weighted residual factors for all reflections included in the refinement: 0.3174
• Goodness-of-fit parameter for all reflections included in the refinement: 2.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No