Information card for entry 2234514

Structure parameters

• Chemical name: bis(pentane-1,5-diaminium) iodide tris(triiodide)
• Formula: C10 H32 I10 N4
• Calculated formula: C10 H32 I10 N4
• SMILES: C(CCCC[NH3+])[NH3+].C(CCCC[NH3+])[NH3+].[I-](I)I.I[I-]I.[I-].I[I-]I
• Title of publication: The pseudosymmetric structure of bis(pentane-1,5-diaminium) iodide tris(triiodide)
• Authors of publication: van Megen, Martin; Reiss, Guido J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1331 - o1332
• a: 11.24742 ± 0.00018 Å
• b: 24.4932 ± 0.0003 Å
• c: 11.49947 ± 0.00016 Å
• α: 90°
• β: 99.5311 ± 0.0014°
• γ: 90°
• Cell volume: 3124.2 ± 0.08 ų
• Cell temperature: 110 ± 1 K
• Ambient diffraction temperature: 110 ± 1 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.0484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.784
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes