Information card for entry 2016791

Structure parameters

• Common name: Hexamethylenediammonium bishydroiodide
• Chemical name: Hexane-1,6-diammonium diiodide
• Formula: C6 H18 I2 N2
• Calculated formula: C6 H18 I2 N2
• SMILES: C([NH3+])CCCCC[NH3+].[I-].[I-]
• Title of publication: Hydrogen-bonding motifs and thermotropic polymorphism in redetermined halide salts of hexamethylenediamine
• Authors of publication: Blerk, Charmaine van; Kruger, Gert J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o537 - o542
• a: 4.8884 ± 0.0001 Å
• b: 12.8756 ± 0.0004 Å
• c: 9.7488 ± 0.0003 Å
• α: 90°
• β: 90.423 ± 0.002°
• γ: 90°
• Cell volume: 613.58 ± 0.03 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes