Information card for entry 4500208

Structure parameters

• Formula: C16 H20 Fe I N3
• Calculated formula: C16 H20 Fe I N3
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[c]1([cH]62)[n+]1cn(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: 9.4333 ± 0.0009 Å
• b: 7.3718 ± 0.0007 Å
• c: 24.192 ± 0.002 Å
• α: 90°
• β: 96.023 ± 0.001°
• γ: 90°
• Cell volume: 1673 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0259
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No