Information card for entry 4032013

Structure parameters

• Chemical name: 2,4,6-tris(2-chloropropan-2-yl)-1,3,5-trioxane
• Formula: C12 H21 Cl3 O3
• Calculated formula: C12 H21 Cl3 O3
• SMILES: O1[C@H](O[C@H](O[C@H]1C(Cl)(C)C)C(Cl)(C)C)C(Cl)(C)C
• Title of publication: Synthesis and Low Temperature Spectroscopic Observation of 1,3,5-Trioxane-2,4,6-Trione: The Cyclic Trimer of Carbon Dioxide.
• Authors of publication: Rodig, Michael J.; Snow, Arthur W.; Scholl, Paul; Rea, Simon
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 13
• Pages of publication: 5354 - 5361
• a: 9.5632 ± 0.0006 Å
• b: 6.0365 ± 0.0004 Å
• c: 27.2812 ± 0.0017 Å
• α: 90°
• β: 91.12 ± 0.002°
• γ: 90°
• Cell volume: 1574.6 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0467
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No