Information card for entry 7150475

Structure parameters

• Common name: 9
• Chemical name: 2,5-dimethyl-4-(phenylseleno)phenol
• Formula: C14 H14 O Se
• Calculated formula: C14 H14 O Se
• SMILES: [Se](c1c(cc(O)c(c1)C)C)c1ccccc1
• Title of publication: Relations between 77Se NMR chemical shifts of (phenylseleno)benzenes and their molecular structures derived from nine X-ray crystal structures
• Authors of publication: Oddershede, Jette; Henriksen, Lars; Larsen, Sine
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 6
• Pages of publication: 1053
• a: 9.0416 ± 0.0012 Å
• b: 7.8911 ± 0.001 Å
• c: 17.6103 ± 0.0018 Å
• α: 90°
• β: 102.406 ± 0.01°
• γ: 90°
• Cell volume: 1227.1 ± 0.3 ų
• Cell temperature: 122 ± 0.5 K
• Ambient diffraction temperature: 122 ± 0.5 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: 0.0268
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No