Information card for entry 2218761

Structure parameters

• Chemical name: 2,4,6-tricyclohexyl-1,3,5-trioxane
• Formula: C21 H36 O3
• Calculated formula: C21 H36 O3
• SMILES: C1(C2CCCCC2)OC(C2CCCCC2)OC(C2CCCCC2)O1
• Title of publication: Redetermination of 2,4,6-tricyclohexyl-1,3,5-trioxane
• Authors of publication: Moreno-Fuquen, Rodolfo; Rios, Eunice; Paredes, Rodrigo; Jaramillo, Luz Marina; Zukerman-Schpector, Julio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1301
• a: 11.8542 ± 0.0003 Å
• b: 11.8542 ± 0.0003 Å
• c: 7.9908 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 972.45 ± 0.05 ų
• Cell temperature: 298 K
• Number of distinct elements: 3
• Space group number: 185
• Hermann-Mauguin space group symbol: P 63 c m
• Hall space group symbol: P 6c -2
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes