Information card for entry 2004885

Structure parameters

• Chemical name: 1,3,5-Trideoxy-1,3,5-tris(trimethylammonio)-cis-inositol triiodide sesquihydrate
• Formula: C15 H39 I3 N3 O4.5
• Calculated formula: C15 H37 I3 N3 O4.5
• Title of publication: Hydrogen Bonding <i>versus</i> van der Waals Repulsion in 1,3,5-Trideoxy-1,3,5-tris(trimethylammonio)-<i>cis</i>-inositol Triiodide Sesquihydrate, C~15~H~36~N~3~O~3~^3+^.3I^{-^}.1.5H~2~O
• Authors of publication: Schmalle, H. W.; Hegetschweiler, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 1288 - 1293
• a: 9.69 ± 0.003 Å
• b: 21.62 ± 0.004 Å
• c: 12.835 ± 0.003 Å
• α: 90°
• β: 106.26 ± 0.03°
• γ: 90°
• Cell volume: 2581.4 ± 1.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections: 0.1637
• Weighted residual factors for significantly intense reflections: 0.115
• Goodness-of-fit parameter for all reflections: 1.285
• Goodness-of-fit parameter for significantly intense reflections: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No