Information card for entry 4512121

Structure parameters

• Formula: C13 H17 Cl2 F4 I2 N
• Calculated formula: C13 H17 Cl2 F4 I2 N
• 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: 22.7006 ± 0.0007 Å
• b: 7.2522 ± 0.0002 Å
• c: 24.5928 ± 0.0008 Å
• α: 90°
• β: 114.651 ± 0.004°
• γ: 90°
• Cell volume: 3679.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No