Information card for entry 4506541

Structure parameters

• Formula: C20 H41 F6 I2 N2 P
• Calculated formula: C20 H41 F6 I2 N2 P
• SMILES: [N+]12(CC[N+](CC1)(CC2)CCCCCCCCCCCCCC)I.[P](F)(F)(F)(F)(F)[F-].[I-]
• Title of publication: Halogen Bonding-Based “Catch and Release”: Reversible Solid-State Entrapment of Elemental Iodine with Monoalkylated DABCO Salts
• Authors of publication: Peuronen, Anssi; Valkonen, Arto; Kortelainen, Minna; Rissanen, Kari; Lahtinen, Manu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 4157
• a: 7.3 ± 0.0002 Å
• b: 7.759 ± 0.0003 Å
• c: 23.936 ± 0.0009 Å
• α: 97.593 ± 0.002°
• β: 93.512 ± 0.002°
• γ: 91.793 ± 0.002°
• Cell volume: 1340.28 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0548
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No