Information card for entry 2237729

Structure parameters

• Chemical name: Poly[[(μ~4~-1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol)sodium] bromide]
• Formula: C6 H15 Br N3 Na O3
• Calculated formula: C6 H15 Br N3 Na O3
• SMILES: [Br-].[C@@H]1([C@@H](O)[C@H]([C@H]([C@H]([C@H]1O)N)O)N)N.[Na+]
• Title of publication: Poly[[(μ~4~-1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol)sodium] bromide]
• Authors of publication: Reiss, Guido J.; Hegetschweiler, Kaspar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: m185 - m186
• a: 8.0491 ± 0.001 Å
• b: 8.0491 ± 0.001 Å
• c: 8.8953 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 499.1 ± 0.13 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes