Information card for entry 4502869

Structure parameters

• Formula: C13 H14 Cl2 F4 I2 N2
• Calculated formula: C13 H14 Cl2 F4 I2 N2
• SMILES: c1(c(c(c(c(c1F)F)F)F)I)I.C([N+]12CCN(CC1)CC2)Cl.[Cl-]
• Title of publication: Exploitation of the Menshutkin Reaction for the Controlled Assembly of Halogen Bonded Architectures Incorporating 1,2-Diiodotetrafluorobenzene and 1,3,5-Triiodotrifluorobenzene
• 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: 2012
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 714
• a: 12.3666 ± 0.0004 Å
• b: 12.5432 ± 0.0004 Å
• c: 14.0845 ± 0.0004 Å
• α: 83.083 ± 0.002°
• β: 72.525 ± 0.003°
• γ: 60.817 ± 0.003°
• Cell volume: 1818.51 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0389
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.0415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No