Information card for entry 1542331

Structure parameters

• Chemical name: 4,5-diiodo-3-methyl-1-propylimidazolium hexafluorophosphate
• Formula: C7 H11 F6 I2 N2 P
• Calculated formula: C7 H11 F6 I2 N2 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].Ic1n(c[n+](c1I)CCC)C
• Title of publication: Halogen Bonding and Hydrogen Bonding in 4,5-Diiodo-3-methyl-1-propylimidazolium Hexafluorophosphate
• Authors of publication: Mukai, Tomohiro; Nishikawa, Keiko
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2010
• Journal volume: 26
• Pages of publication: 39 - 40
• a: 11.5373 ± 0.0006 Å
• b: 8.6305 ± 0.0005 Å
• c: 15.377 ± 0.0008 Å
• α: 90°
• β: 107.141 ± 0.001°
• γ: 90°
• Cell volume: 1463.12 ± 0.14 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No