Information card for entry 7243992

Structure parameters

• Formula: C5 H15 Cl2 N O2
• Calculated formula: C5 H15 Cl2 N O2
• SMILES: [Cl-].[N+](C)(C)(C)CCCl.OO
• Title of publication: Novel peroxosolvates of tetraalkylammonium halides: the first case of layers containing hydrogen-bonded peroxide molecules
• Authors of publication: Navasardyan, Mger A.; Bezzubov, Stanislav I.; Medvedev, Alexander G.; Prikhodchenko, Petr V.; Churakov, Andrei V.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 1
• Pages of publication: 38 - 42
• a: 7.5628 ± 0.0002 Å
• b: 9.9033 ± 0.0003 Å
• c: 25.3929 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1901.84 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0189
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.0493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No