Information card for entry 7232575

Structure parameters

• Chemical name: 1,3-Cyclohexanediol, trans-
• Formula: C6 H12 O2
• Calculated formula: C6 H12 O2
• Title of publication: Polymorphism of 1,3-cyclohexanediols: molecular structure and plastic crystal formation of cyclohexanediol isomers
• Authors of publication: Maria, Teresa M. R.; Rosado, Mário T. S.; Oliveira, Melodia F.; Bebiano, Suse S.; Castro, Ricardo A. E.; Juszyńska-Gałązka, Ewa; Ramos Silva, Manuela; Canotilho, João; Eusébio, M. Ermelinda S.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 22
• Pages of publication: 3395
• a: 8.4118 ± 0.0003 Å
• b: 9.9682 ± 0.0003 Å
• c: 15.4809 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1298.08 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No