Information card for entry 4504962

Structure parameters

• Common name: 2,4,6-tris(4-iodophenoxy)-1,3,5-triazine, hexafluorobenzene
• Chemical name: 2,4,6-tris(4-iodophenoxy)-1,3,5-triazine, hexafluorobenzene
• Formula: C48 H24 F6 I6 N6 O6
• Calculated formula: C48 H24 F6 I6 N6 O6
• SMILES: c1(ccc(cc1)Oc1nc(nc(n1)Oc1ccc(cc1)I)Oc1ccc(cc1)I)I.c1(F)c(c(F)c(c(F)c1F)F)F.c1(ccc(cc1)Oc1nc(nc(n1)Oc1ccc(cc1)I)Oc1ccc(cc1)I)I
• Title of publication: Halogen Trimer-Mediated Hexagonal Host Framework of 2,4,6-Tris(4-halophenoxy)-1,3,5-triazine. Supramolecular Isomerism from Hexagonal Channel (X = Cl, Br) to Cage Structure (X = I)
• Authors of publication: Saha, Binoy K.; Jetti, Ram K. R.; Reddy, L. Sreenivas; Aitipamula, Srinivasulu; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 887
• a: 15.5466 ± 0.0004 Å
• b: 15.5466 ± 0.0004 Å
• c: 18.1511 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3799.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.022
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No