Information card for entry 7218351

Structure parameters

• Formula: C20 H40 F12 I4 N4 P2
• Calculated formula: C20 H40 F12 I4 N4 P2
• SMILES: C1C[N+]2(CCN1CC2)CCCCCCCC[N+]12CCN(CC1)CC2.[P](F)(F)(F)(F)(F)[F-].II.[P](F)(F)(F)(F)(F)[F-].II
• 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: 8.1603 ± 0.0006 Å
• b: 9.2796 ± 0.0008 Å
• c: 11.8828 ± 0.0005 Å
• α: 96.851 ± 0.005°
• β: 90.584 ± 0.005°
• γ: 111.27 ± 0.007°
• Cell volume: 831.14 ± 0.11 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No