Information card for entry 2008088

Structure parameters

• Chemical name: 1,3,-Diamino-5-ammonio-1,3,5-trideoxy-cis-inositol iodide
• Formula: C6 H16 I N3 O3
• Calculated formula: C6 H16 I N3 O3
• SMILES: [I-].OC1C(N)C(O)C(N)C(O)C1[NH3+]
• Title of publication: 1,3-Diamino-5-ammonio-1,3,5-trideoxy-<i>cis</i>-inositol iodide
• Authors of publication: Guido J. Reiß; Kaspar Hegetschweiler; Jürgen Sander
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 123 - 126
• a: 10.2987 ± 0.0008 Å
• b: 10.1307 ± 0.0006 Å
• c: 11.1151 ± 0.0008 Å
• α: 90°
• β: 115.338 ± 0.007°
• γ: 90°
• Cell volume: 1048.11 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.027
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes