Information card for entry 2019445

Structure parameters

• Chemical name: 1,3-Diamino-5-azaniumyl-1,3,5-trideoxy-<i>cis</i>-inositol iodide‒1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol‒water (1/1/1)
• Formula: C12 H33 I N6 O7
• Calculated formula: C12 H33 I N6 O7
• SMILES: [I-].OC1C(N)C(O)C(N)C(O)C1N.C1(O)C(N)C(O)C(N)C(O)C1[NH3+].O
• Title of publication: Hydrogen bonding in polyamino-polyalcohols: a monohydrated cocrystal of 1,3-diamino-5-azaniumyl-1,3,5-trideoxy-<i>cis</i>-inositol iodide and 1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol
• Authors of publication: Neis, Christian; Hegetschweiler, Kaspar
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: 396 - 399
• a: 9.5055 ± 0.0004 Å
• b: 9.9638 ± 0.0004 Å
• c: 11.0646 ± 0.0005 Å
• α: 88.679 ± 0.002°
• β: 76.223 ± 0.002°
• γ: 73.819 ± 0.002°
• Cell volume: 976.42 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0205
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes