Information card for entry 7106380

Structure parameters

• Formula: C21 H31 Fe N2 O
• Calculated formula: C21 H31 Fe N2 O
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)CN(C)C1CC([N](=O)C(C1)(C)C)(C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 11.6659 ± 0.0005 Å
• b: 5.9289 ± 0.0002 Å
• c: 28.2755 ± 0.0012 Å
• α: 90°
• β: 99.302 ± 0.0006°
• γ: 90°
• Cell volume: 1929.98 ± 0.13 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: 0.0414
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No