Information card for entry 2200633

Structure parameters

• Common name: p-Xylene-α,α'-diol
• Chemical name: 1,4-Benzenedimethanol
• Formula: C8 H10 O2
• Calculated formula: C8 H10 O2
• SMILES: OCc1ccc(cc1)CO
• Title of publication: 1,4-Benzenedimethanol
• Authors of publication: Shan, Ning; Jones, William
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: o1233 - o1234
• a: 4.8118 ± 0.0003 Å
• b: 15.4697 ± 0.0014 Å
• c: 9.7712 ± 0.0008 Å
• α: 90°
• β: 101.798 ± 0.005°
• γ: 90°
• Cell volume: 711.97 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes