Information card for entry 2240741

Structure parameters

• Common name: pentane-1,5-diol
• Chemical name: 1,3,5-Tri-<i>p</i>-tolylpentane-1,5-diol
• Formula: C26 H30 O2
• Calculated formula: C26 H30 O2
• SMILES: O[C@@H](CC(C[C@@H](O)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: 1,3,5-Tri-<i>p</i>-tolylpentane-1,5-diol
• Authors of publication: Thiruvalluvar, A.; Chithiravel, R.; Muthusubramanian, S.; Butcher, R. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o122 - o123
• a: 14.6205 ± 0.0005 Å
• b: 14.6205 ± 0.0005 Å
• c: 20.2672 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3751.9 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1858
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes