Information card for entry 7218350

Structure parameters

• Formula: C18 H36 I4 N4
• Calculated formula: C18 H36 I4 N4
• SMILES: C1C[N+]2(CCN1CC2)CCCCCC[N+]12CCN(CC1)CC2.[I-].II.[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: 28.9478 ± 0.0014 Å
• b: 14.3498 ± 0.0009 Å
• c: 6.3034 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2618.4 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No