Information card for entry 4500214

Structure parameters

• Formula: C19 H16 Fe N2
• Calculated formula: C19 H16 Fe N2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]4[cH]2[cH]39)[c]1(c2ccc(n3cncc3)cc2)[cH]5[cH]6[cH]7[cH]81
• 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: 15.0084 ± 0.0012 Å
• b: 7.7066 ± 0.0006 Å
• c: 12.8364 ± 0.001 Å
• α: 90°
• β: 104.69 ± 0.001°
• γ: 90°
• Cell volume: 1436.2 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• 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: 0.0576
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No