Information card for entry 2019570

Structure parameters

• Chemical name: Bis(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^)potassium(I) iodide
• Formula: C12 H30 I K N6 O6
• Calculated formula: C12 H30 I K N6 O6
• SMILES: C1(C(N)C(C(C(C1N)[OH]1)N)[OH]2)[OH][K]1234[OH]C1C(C(C(C(C1N)[OH]3)N)[OH]4)N.[I-]
• 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: 10.9149 ± 0.0004 Å
• b: 10.9149 ± 0.0004 Å
• c: 15.4297 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1591.94 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.011
• Residual factor for significantly intense reflections: 0.011
• Weighted residual factors for significantly intense reflections: 0.0304
• Weighted residual factors for all reflections included in the refinement: 0.0304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes