Information card for entry 4500211

Structure parameters

• Formula: C23 H25 Fe I N2
• Calculated formula: C23 H25 Fe I N2
• SMILES: c1cc(ccc1[n+]1cn(cc1)CCCC)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]8[cH]7[cH]62.[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: 15.0403 ± 0.0014 Å
• b: 15.055 ± 0.0014 Å
• c: 18.998 ± 0.0018 Å
• α: 90°
• β: 90.773 ± 0.002°
• γ: 90°
• Cell volume: 4301.4 ± 0.7 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1938
• Weighted residual factors for all reflections included in the refinement: 0.2034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No