Information card for entry 7114537

Structure parameters

• Chemical name: 2,4,6-Tris-(4-nitrophenoxy)-1,3,5-triazine, Hexamethylbenzene solvate
• Formula: C75 H54 N18 O27
• Calculated formula: C74.91 H36 N18 O27
• 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: 14.4433 ± 0.0008 Å
• b: 14.4433 ± 0.0008 Å
• c: 22.593 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4081.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.2163
• Weighted residual factors for all reflections included in the refinement: 0.2646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No