Information card for entry 2019571

Structure parameters

• Chemical name: (1,3-Diamino-5-azaniumyl-1,3,5-trideoxy-<i>cis</i>-inositol-κ^3^<i>O</i>^2^,<i>O</i>^4^,<i>O</i>^6^)(1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol-κ^3^<i>O</i>^2^,<i>O</i>^4^,<i>O</i>^6^)lithium(I) diiodide dihydrate
• Formula: C12 H35 I2 Li N6 O8
• Calculated formula: C12 H35 I2 Li N6 O8
• Title of publication: Formation of lithium, sodium and potassium complexes with 1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol (taci)
• Authors of publication: Neis, Christian; Kradolfer, Thomas; Hegetschweiler, Kaspar
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: 632 - 637
• a: 7.1327 ± 0.0018 Å
• b: 9.309 ± 0.002 Å
• c: 9.378 ± 0.002 Å
• α: 68.739 ± 0.008°
• β: 76.082 ± 0.01°
• γ: 77.494 ± 0.008°
• Cell volume: 557.5 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0159
• Residual factor for significantly intense reflections: 0.0158
• Weighted residual factors for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.0421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes