Information card for entry 2013765

Structure parameters

• Common name: acetone peroxide
• Chemical name: 3,3,6,6-tetramethyl-1,2,4,5-tetroxane
• Formula: C6 H12 O4
• Calculated formula: C6 H12 O4
• SMILES: CC1(C)OOC(OO1)(C)C
• Title of publication: 3,3,6,6-Tetramethyl-1,2,4,5-tetroxane: a twinned crystal structure
• Authors of publication: Gelalcha, Feyissa Gadissa; Schulze, Bärbel; Lönnecke, Peter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o180 - o182
• a: 5.9194 ± 0.0008 Å
• b: 5.9245 ± 0.0008 Å
• c: 10.5821 ± 0.0014 Å
• α: 90°
• β: 94.326 ± 0.003°
• γ: 90°
• Cell volume: 370.05 ± 0.09 ų
• Cell temperature: 208 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes