Information card for entry 2230453

Structure parameters

• Chemical name: 3-(Piperidin-1-ium-1-yl)-6-azoniaspiro[5.5]undecane dibromide monohydrate
• Formula: C15 H32 Br2 N2 O
• Calculated formula: C15 H32 Br2 N2 O
• SMILES: [Br-].[N+]12(CCC([NH+]3CCCCC3)CC1)CCCCC2.[Br-].O
• Title of publication: 3-(Piperidin-1-ium-1-yl)-6-azoniaspiro[5.5]undecane dibromide monohydrate
• Authors of publication: Gonzalez, Jorge; Atilano-Coral, Roberto; Peraza-Campos, Ana Lilia; Ortegón-Reyna, David; Álvarez, Eleuterio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1308 - o1309
• a: 6.5491 ± 0.0002 Å
• b: 23.3325 ± 0.0009 Å
• c: 12.2715 ± 0.0005 Å
• α: 90°
• β: 102.141 ± 0.001°
• γ: 90°
• Cell volume: 1833.23 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0386
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes