Information card for entry 7218411

Structure parameters

• Chemical name: trans-1,4-cyclohexanedimethanol
• Formula: C8 H16 O2
• Calculated formula: C8 H16 O2
• Title of publication: Molecular structure and polymorphism of a cyclohexanediol: trans-1,4-cyclohexanedimethanol
• Authors of publication: Rosado, Mário T. S.; Maria, Teresa M. R.; Castro, Ricardo A. E.; Canotilho, João; Silva, Manuela Ramos; Eusébio, M. Ermelinda S.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 48
• Pages of publication: 10977
• a: 5.1064 ± 0.0004 Å
• b: 5.1749 ± 0.0004 Å
• c: 16.3054 ± 0.001 Å
• α: 88.25 ± 0.005°
• β: 81.485 ± 0.005°
• γ: 79.662 ± 0.005°
• Cell volume: 419.2 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1254
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.2336
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No