Information card for entry 2019572

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^)sodium(I) iodide
• Formula: C12 H30 I N6 Na O6
• Calculated formula: C12 H30 I N6 Na O6
• SMILES: C1(C(N)C(C(C(C1N)[OH]1)N)[OH]2)[OH][Na]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: 10.9637 ± 0.0006 Å
• b: 10.9637 ± 0.0006 Å
• c: 14.3641 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1495.28 ± 0.14 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: 0.0117
• Residual factor for significantly intense reflections: 0.0117
• Weighted residual factors for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes