Information card for entry 1574038

Structure parameters

• Chemical name: 3-(2-Ethoxy-2-oxoethyl)-4,5,6,7,8,9-hexahydrocycloocta[<i>d</i>][1,2,3]selenadiazol-3-ium bromide
• Formula: C12 H19 Br N2 O2 Se
• Calculated formula: C12 H19 Br N2 O2 Se
• SMILES: [Br-].[se]1n[n+](c2CCCCCCc12)CC(=O)OCC
• Title of publication: 3-(2-Ethoxy-2-oxoethyl)-4,5,6,7,8,9-hexahydrocycloocta[d][1,2,3]selenadiazol-3-ium bromide
• Authors of publication: Schollmeyer, Dieter; Detert, Heiner
• Journal of publication: IUCrData
• Year of publication: 2025
• Journal volume: 10
• Journal issue: 2
• Pages of publication: x250143
• a: 8.4924 ± 0.0007 Å
• b: 9.3927 ± 0.0007 Å
• c: 9.7799 ± 0.0008 Å
• α: 71.379 ± 0.006°
• β: 86.439 ± 0.007°
• γ: 74.119 ± 0.006°
• Cell volume: 710.78 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No