Information card for entry 7106379

Structure parameters

• Formula: C20 H29 Fe N2 O
• Calculated formula: C20 H29 Fe N2 O
• Title of publication: The importance of methylation in the binding of (ferrocenylmethyl)- tempammonium guests by cucurbit[n]uril (n = 7, 8) hosts
• Authors of publication: Song Yi; Burjor Captain; Angel E. Kaifer
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 5500
• a: 13.9513 ± 0.0007 Å
• b: 5.9462 ± 0.0003 Å
• c: 22.6371 ± 0.0011 Å
• α: 90°
• β: 100.108 ± 0.0007°
• γ: 90°
• Cell volume: 1848.76 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.057
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No