Information card for entry 2208099

Structure parameters

• Chemical name: 1,4-Bis(3-hydroxymethylphenoxy)butane
• Formula: C18 H22 O4
• Calculated formula: C18 H22 O4
• SMILES: OCc1cccc(c1)OCCCCOc1cccc(c1)CO
• Title of publication: 1,4-Bis(3-hydroxymethylphenoxy)butane
• Authors of publication: Xue-Mei Li; Shan-Shan Gu; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o664 - o665
• a: 13.92 ± 0.003 Å
• b: 4.8454 ± 0.0009 Å
• c: 12.846 ± 0.002 Å
• α: 90°
• β: 112.347 ± 0.003°
• γ: 90°
• Cell volume: 801.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes