Information card for entry 7150474

Structure parameters

• Common name: 8
• Chemical name: 1-methoxy-4-methyl-2-(phenylseleno)benzene
• Formula: C14 H14 O Se
• Calculated formula: C14 H14 O Se
• SMILES: [Se](c1c(OC)ccc(C)c1)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: 14.991 ± 0.002 Å
• b: 9.9673 ± 0.0018 Å
• c: 15.93 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2380.3 ± 0.6 ų
• Cell temperature: 122 ± 0.5 K
• Ambient diffraction temperature: 122 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No