Information card for entry 4106656

Structure parameters

• Formula: C22 H28 N2 O
• Calculated formula: C22 H28 N2 O
• SMILES: n1c2ccccc2[nH]c1Cc1c(O)c(cc(c1)C(C)(C)C)C(C)(C)C
• Title of publication: Proton-Coupled Electron Transfer from Tyrosine: A Strong Rate Dependence on Intramolecular Proton Transfer Distance
• Authors of publication: Ming-Tian Zhang; Tania Irebo; Olof Johansson; Leif Hammarström
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 13224 - 13227
• a: 18.589 ± 0.011 Å
• b: 11.132 ± 0.007 Å
• c: 9.737 ± 0.006 Å
• α: 90°
• β: 104.105 ± 0.008°
• γ: 90°
• Cell volume: 1954 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.2086
• Residual factor for significantly intense reflections: 0.1015
• Weighted residual factors for significantly intense reflections: 0.2771
• Weighted residual factors for all reflections included in the refinement: 0.3199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No