Information card for entry 2206167

Structure parameters

• Chemical name: 1,2-Dimethyl-4,5-bis(phenoxymethyl)benzene
• Formula: C22 H22 O2
• Calculated formula: C22 H22 O2
• SMILES: Cc1cc(COc2ccccc2)c(cc1C)COc1ccccc1
• Title of publication: 1,2-Dimethyl-4,5-bis(phenoxymethyl)benzene
• Authors of publication: Guo-Dong Yin; Zhi-Guo Wang; An-Xin Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2148 - o2149
• a: 18.476 ± 0.004 Å
• b: 11.494 ± 0.002 Å
• c: 8.4632 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1797.3 ± 0.6 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes