Information card for entry 7218410

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: 10.6792 ± 0.0015 Å
• b: 9.1741 ± 0.0014 Å
• c: 9.0549 ± 0.0012 Å
• α: 90°
• β: 100.211 ± 0.003°
• γ: 90°
• Cell volume: 873.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1269
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No