Information card for entry 7225736

Structure parameters

• Formula: C8 H18 Br Cl N2 O5
• Calculated formula: C8 H18 Br Cl N2 O5
• SMILES: Cl(=O)(=O)(=O)[O-].BrCC[N+]12CCN(CC1)CC2.O
• Title of publication: Water motion-controlled reversible phase transition and de/absorption-controlled reversible phase transformation in the hydrate crystal (BEDABCO)ClO4·H2O and its analogs
• Authors of publication: Han, Xiang-Bin; Xiao, Jing-Mei
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 33
• Pages of publication: 6195
• a: 11.067 ± 0.002 Å
• b: 10.483 ± 0.002 Å
• c: 11.404 ± 0.002 Å
• α: 90°
• β: 94.32 ± 0.03°
• γ: 90°
• Cell volume: 1319.3 ± 0.4 ų
• Cell temperature: 343 ± 2 K
• Ambient diffraction temperature: 343 ± 2 K
• Number of distinct elements: 6
• 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: 0.131
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No