Information card for entry 4500209

Structure parameters

• Formula: C15 H17 Fe I N2
• Calculated formula: C15 H17 Fe I N2
• SMILES: [I-].[Fe]12345678([c]9(c%10c[n+](n(c%10)C)C)[cH]1[cH]4[cH]6[cH]39)[cH]1[cH]8[cH]7[cH]2[cH]51
• 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: 36.863 ± 0.002 Å
• b: 5.8375 ± 0.0003 Å
• c: 13.9186 ± 0.0008 Å
• α: 90°
• β: 97.828 ± 0.001°
• γ: 90°
• Cell volume: 2967.2 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0358
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No