Information card for entry 7150473

Structure parameters

• Common name: 7
• Chemical name: 4-(phenylseleno)benzene-1,3-diol
• Formula: C12 H10 O2 Se
• Calculated formula: C12 H10 O2 Se
• SMILES: [Se](c1c(O)cc(O)cc1)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: 8.7061 ± 0.0011 Å
• b: 10.3054 ± 0.0008 Å
• c: 11.8008 ± 0.0013 Å
• α: 92.369 ± 0.008°
• β: 90.07 ± 0.01°
• γ: 94.027 ± 0.009°
• Cell volume: 1055.2 ± 0.2 ų
• Cell temperature: 122 ± 0.5 K
• Ambient diffraction temperature: 122 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No