Information card for entry 2202843

Structure parameters

• Common name: durenedimethanol
• Chemical name: 2,3,5,6-tetramethyl-1,4-phenylenedimethanol
• Formula: C12 H18 O2
• Calculated formula: C12 H18 O2
• SMILES: OCc1c(C)c(C)c(c(c1C)C)CO
• Title of publication: Durenedimethanol
• Authors of publication: Britton, Doyle
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1089 - o1091
• a: 16.042 ± 0.004 Å
• b: 16.042 ± 0.004 Å
• c: 8.656 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2227.6 ± 0.9 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 2 K
• Number of distinct elements: 3
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes