Information card for entry 2241824

Structure parameters

• Chemical name: Bis[(adamantan-1-yl)methanaminium chloride] 1,4-dioxane hemisolvate monohydrate
• Formula: C12 H23 Cl N O
• Calculated formula: C12 H23 Cl N O
• SMILES: [NH3+]CC12CC3CC(C2)CC(C3)C1.O.O1CCOCC1.[Cl-]
• Title of publication: Solvent inclusion in the crystal structure of bis[(adamantan-1-yl)methanaminium chloride] 1,4-dioxane hemisolvate monohydrate explained using the computed crystal energy landscape
• Authors of publication: Mohamed, Sharmarke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 9
• Pages of publication: 1348 - 1352
• a: 6.4941 ± 0.0011 Å
• b: 13.491 ± 0.002 Å
• c: 15.086 ± 0.003 Å
• α: 102.911 ± 0.003°
• β: 91.824 ± 0.003°
• γ: 101.5 ± 0.003°
• Cell volume: 1258.4 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes