Information card for entry 7114535

Structure parameters

• Chemical name: 2,4,6-Tris-(4-nitrophenoxy)-1,3,5-triazine, Hexachlorobenzene solvate
• Formula: C27 H12 Cl6 N6 O9
• Calculated formula: C48 H24 Cl6 N12 O18
• SMILES: c1(nc(nc(n1)Oc1ccc(cc1)N(=O)=O)Oc1ccc(cc1)N(=O)=O)Oc1ccc(cc1)N(=O)=O.c1(Cl)c(c(c(c(c1Cl)Cl)Cl)Cl)Cl.c1(nc(nc(n1)Oc1ccc(cc1)N(=O)=O)Oc1ccc(cc1)N(=O)=O)Oc1ccc(cc1)N(=O)=O
• 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: 14.66 ± 0.0008 Å
• b: 14.66 ± 0.0008 Å
• c: 20.2098 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3761.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No