Information card for entry 4512122

Structure parameters

• Formula: C13 H17 Cl2 F4 I2 N
• Calculated formula: C13 H17 Cl2 F4 I2 N
• SMILES: c1(c(c(c(c(c1F)F)F)I)F)I.C([N+](CC)(CC)CC)Cl.[Cl-]
• Title of publication: Isostructural Co-crystals Derived from Molecules with Different Supramolecular Topologies
• Authors of publication: Pfrunder, Michael C.; Micallef, Aaron S.; Rintoul, Llewellyn; Arnold, Dennis P.; Davy, Karl J. P.; McMurtrie, John
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 6041
• a: 7.25856 ± 0.0001 Å
• b: 22.6912 ± 0.0002 Å
• c: 11.65272 ± 0.00015 Å
• α: 90°
• β: 107.655 ± 0.0014°
• γ: 90°
• Cell volume: 1828.87 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0214
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.0475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No