Information card for entry 4504959

Structure parameters

• Common name: 2,4,6-tris(4-iodophenoxy)-1,3,5-triazine, 1-methylnapthalene
• Chemical name: 2,4,6-tris(4-iodophenoxy)-1,3,5-triazine, 1-methylnapthalene
• Formula: C53 H34 I6 N6 O6
• Calculated formula: C53.02 H24 I6 N6 O6
• 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: 15.583 ± 0.0006 Å
• b: 15.583 ± 0.0006 Å
• c: 18.3563 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3860.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0223
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No