Information card for entry 2017418

Structure parameters

• Common name: Diethyl ketone triperoxide
• Chemical name: 3,3,6,6,9,9-Hexaethyl-1,2,4,5,7,8-hexaoxacyclononane
• Formula: C15 H30 O6
• Calculated formula: C15 H30 O6
• SMILES: CCC1(CC)OOC(CC)(CC)OOC(OO1)(CC)CC
• Title of publication: 3,3,6,6,9,9-Hexaethyl-1,2,4,5,7,8-hexaoxacyclononane at 296 K
• Authors of publication: Cerna, Jorge; Bernès, Sylvain; Cañizo, Adriana; Eyler, Nora
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o562 - o564
• a: 10.4545 ± 0.0012 Å
• b: 10.859 ± 0.003 Å
• c: 32.168 ± 0.005 Å
• α: 90°
• β: 91.796 ± 0.01°
• γ: 90°
• Cell volume: 3650.1 ± 1.2 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.0646
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1119
• 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: Yes