Information card for entry 7150469

Structure parameters

• Common name: 3
• Chemical name: 4,6-bis(phenylseleno)benzene-1,3-diol
• Formula: C18 H14 O2 Se2
• Calculated formula: C18 H14 O2 Se2
• SMILES: [Se](c1c(cc(c([Se]c2ccccc2)c1)O)O)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: 15.0339 ± 0.0015 Å
• b: 5.642 ± 0.0007 Å
• c: 18.9279 ± 0.0013 Å
• α: 90°
• β: 101.673 ± 0.007°
• γ: 90°
• Cell volume: 1572.3 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No