Information card for entry 2006291

Structure parameters

• Chemical name: E-3,5-Dichloro-3,5-bis(chloromethyl)-1,2,4-trioxolane
• Formula: C4 H4 Cl4 O3
• Calculated formula: C4 H4 Cl4 O3
• SMILES: Cl[C@@]1(OO[C@@](Cl)(O1)CCl)CCl.Cl[C@]1(OO[C@](Cl)(O1)CCl)CCl
• Title of publication: (<i>E</i>)-3,5-Dichloro-3,5-bis(chloromethyl)-1,2,4-trioxolane
• Authors of publication: Griesbaum, Karl; McCullough, Kevin J.; Perner, Iris; Quinkert, Ralf-Olaf; Rosair, Georgina M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 911 - 913
• a: 10.732 ± 0.002 Å
• b: 8.945 ± 0.001 Å
• c: 10.145 ± 0.001 Å
• α: 90°
• β: 115.81 ± 0.01°
• γ: 90°
• Cell volume: 876.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0487
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.0873
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No