Information card for entry 2224565

Structure parameters

• Chemical name: 3,6-Dimethyl-<i>o</i>-phenylenedimethanol
• Formula: C10 H14 O2
• Calculated formula: C10 H14 O2
• SMILES: OCc1c(C)ccc(c1CO)C
• Title of publication: 3,6-Dimethyl-<i>o</i>-phenylenedimethanol
• Authors of publication: Gondal, Humaira Yasmeen; Ali, Muhammad; Krief, Alain; Zia-ur-Rehman, Muhammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o189
• a: 9.5821 ± 0.0007 Å
• b: 8.7184 ± 0.0007 Å
• c: 11.7522 ± 0.0009 Å
• α: 90°
• β: 107.81 ± 0.004°
• γ: 90°
• Cell volume: 934.73 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.115
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes