Information card for entry 2015547

Structure parameters

• Chemical name: Tris(1,9-diethyladeninium) triiodide diiodide
• Formula: C27 H42 I5 N15
• Calculated formula: C27 H42 I5 N15
• SMILES: [n+]1(cnc2c(c1N)ncn2CC)CC.[n+]1(cnc2c(c1N)ncn2CC)CC.[n+]1(cnc2c(c1N)ncn2CC)CC.I[I-]I.[I-].[I-]
• Title of publication: Tris(1,9-diethyladeninium) triiodide diiodide
• Authors of publication: Day, Elizabeth F.; Dean, Norman S.; Franz, Andreas H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o571 - o573
• a: 12.357 ± 0.0009 Å
• b: 10.3185 ± 0.0007 Å
• c: 31.305 ± 0.002 Å
• α: 90°
• β: 93.876 ± 0.001°
• γ: 90°
• Cell volume: 3982.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.035
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No