Information card for entry 7150470

Structure parameters

• Common name: 4
• Chemical name: 1,2-diethoxy-4,5-bis(phenylseleno)benzene
• Formula: C22 H22 O2 Se2
• Calculated formula: C22 H22 O2 Se2
• SMILES: [Se](c1c([Se]c2ccccc2)cc(c(c1)OCC)OCC)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: 8.5958 ± 0.0017 Å
• b: 11.37 ± 0.003 Å
• c: 12.388 ± 0.003 Å
• α: 116.25 ± 0.02°
• β: 100.28 ± 0.017°
• γ: 104.48 ± 0.02°
• Cell volume: 991.4 ± 0.5 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: 0.0355
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No