Information card for entry 2224712

Structure parameters

• Chemical name: 1-(4-Ferrocenylphenyl)-3-methylimidazolium iodide monohydrate
• Formula: C20 H21 Fe I N2 O
• Calculated formula: C20 H21 Fe I N2 O
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1ccc(n2c[n+](cc2)C)cc1)[cH]1[cH]5[cH]6[cH]7[cH]81.O.[I-]
• Title of publication: 1-(4-Ferrocenylphenyl)-3-methylimidazolium iodide monohydrate
• Authors of publication: Onyancha, Douglas; McCleland, Cedric; Gerber, Thomas; Hosten, Eric; Mayer, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: m49
• a: 17.3871 ± 0.0007 Å
• b: 7.3397 ± 0.0002 Å
• c: 16.9445 ± 0.0006 Å
• α: 90°
• β: 117.299 ± 0.005°
• γ: 90°
• Cell volume: 1921.56 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0418
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes