Information card for entry 7114533

Structure parameters

• Chemical name: 2,4,6-Tris-(4-nitrophenoxy)-1,3,5-triazine, Benzene solvate
• Formula: C48 H30 N12 O18
• Calculated formula: C48 H27 N12 O18
• Title of publication: 2,4,6-Tris(4-nitrophenoxy)-1,3,5-triazine: a hexagonal host framework stabilised by the NO2-trimer supramolecular synthon
• Authors of publication: Jetti, Ram K. R.; Thallapally, Praveen K.; Nangia, Ashwini; Lam, Chi-Keung; Mak, Thomas C. W.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 9
• Pages of publication: 952
• a: 14.195 ± 0.002 Å
• b: 14.195 ± 0.002 Å
• c: 20.941 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3654.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.2345
• Residual factor for significantly intense reflections: 0.1519
• Weighted residual factors for significantly intense reflections: 0.3102
• Weighted residual factors for all reflections included in the refinement: 0.3574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No