Information card for entry 2005487

Structure parameters

• Chemical name: Benzene-1,3,5-trimethanol
• Formula: C9 H12 O3
• Calculated formula: C9 H12 O3
• SMILES: OCc1cc(cc(c1)CO)CO
• Title of publication: Multiple Hydrogen Bonds in Pyridine-2,6-dimethanol and Benzene-1,3,5-trimethanol
• Authors of publication: Bell, W.; Coupar, P. I.; Ferguson, G.; Glidewell, C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2520 - 2524
• a: 4.566 ± 0.0003 Å
• b: 8.1331 ± 0.0005 Å
• c: 23.173 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 860.55 ± 0.14 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections: 0.1004
• Weighted residual factors for significantly intense reflections: 0.0889
• Goodness-of-fit parameter for all reflections: 1.05
• Goodness-of-fit parameter for significantly intense reflections: 1.244
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No