Information card for entry 4502870

Structure parameters

• Formula: C34 H43 Cl9 F6 I6 N6
• Calculated formula: C34 H43 Cl9 F6 I6 N6
• SMILES: c1(c(c(c(c(c1F)I)F)I)F)I.c1(c(c(c(c(c1F)I)F)I)F)I.C([N+]12CCN(CC1)CC2)Cl.C([N+]12CCN(CC1)CC2)Cl.C([N+]12CCN(CC1)CC2)Cl.C(Cl)(Cl)Cl.[Cl-].[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: 20.2337 ± 0.0009 Å
• b: 12.6399 ± 0.0004 Å
• c: 22.2082 ± 0.0008 Å
• α: 90°
• β: 110.871 ± 0.005°
• γ: 90°
• Cell volume: 5307.1 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No