Information card for entry 7218353

Structure parameters

• Formula: C20 H40 I12 N4
• Calculated formula: C20 H40 I12 N4
• SMILES: C1C[N+]2(CCN1CC2)CCCCCCCC[N+]12CCN(CC1)CC2.II.I[I-]I.II.II.I[I-]I
• Title of publication: N⋯I halogen bonding supported stabilization of a discrete pseudo-linear [I12]2−polyiodide
• Authors of publication: Peuronen, Anssi; Rinta, Heikki; Lahtinen, Manu
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 1736
• a: 8.8468 ± 0.0005 Å
• b: 9.2378 ± 0.0004 Å
• c: 13.5621 ± 0.0008 Å
• α: 102.188 ± 0.003°
• β: 92.217 ± 0.002°
• γ: 106.349 ± 0.003°
• Cell volume: 1033.87 ± 0.1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No