Information card for entry 1544768

Structure parameters

• Chemical name: 3-Methyl-4,5,6,7,8,9-hexahydrocycloocta[d][1,2,3]selenadiazol]-3-ium iodide triiodide (3/2/1)
• Formula: C27 H45 I5 N6 Se3
• Calculated formula: C27 H45 I5 N6 Se3
• SMILES: [se]1n[n+](c2CCCCCCc12)C.[se]1n[n+](c2CCCCCCc12)C.[se]1n[n+](c2CCCCCCc12)C.I[I-]I.[I-].[I-]
• Title of publication: 3-Methyl-4,5,6,7,8,9-hexahydrocycloocta[<i>d</i>][1,2,3]selenadiazol]-3-ium iodide triiodide (3/2/1)
• Authors of publication: Schollmeyer, Dieter; Detert, Heiner
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 12
• Pages of publication: x161950
• a: 7.2438 ± 0.0004 Å
• b: 13.998 ± 0.0008 Å
• c: 20.1035 ± 0.0011 Å
• α: 81.913 ± 0.002°
• β: 86.409 ± 0.002°
• γ: 78.801 ± 0.002°
• Cell volume: 1978.46 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes