Information card for entry 7117642

Structure parameters

• Common name: Tetraperoxidocyclohexane monohydrate
• Chemical name: Tetraperoxidocyclohexane monohydrate
• Formula: C6 H14 O9
• Calculated formula: C6 H14 O9
• SMILES: O(O)C1(CCC(CC1)(OO)OO)OO.O
• Title of publication: Less sensitive oxygen-rich organic peroxides containing geminal hydroperoxy groups
• Authors of publication: Nipuni-Dhanesh; H. Gamage; Benedikt Stiasny; Jorg Stierstorfer; Philip D. Martin; Thomas M. Klapotke; Charles H. Winter
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 13298
• a: 7.3942 ± 0.0009 Å
• b: 9.2111 ± 0.0011 Å
• c: 14.029 ± 0.002 Å
• α: 90°
• β: 93.117 ± 0.012°
• γ: 90°
• Cell volume: 954.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0861
• 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: No