Information card for entry 7248018

Structure parameters

• Formula: C13 H22 Br2 N2 O4
• Calculated formula: C13 H22 Br2 N2 O4
• Title of publication: Dioxygen-halogen bonding exemplified by crystalline peroxosolvates of <i>N</i>,<i>N</i>'-bis(haloacetyl) bispidines.
• Authors of publication: Medvedev, Alexander G.; Medved'ko, Aleksei V.; Vener, Mikhail V.; Churakov, Andrei V.; Prikhodchenko, Petr V.; Vatsadze, Sergey Z.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 6
• Pages of publication: 5195 - 5206
• a: 15.8307 ± 0.001 Å
• b: 7.7891 ± 0.0005 Å
• c: 26.3237 ± 0.0017 Å
• α: 90°
• β: 90.248 ± 0.002°
• γ: 90°
• Cell volume: 3245.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No