Information card for entry 7114840

Structure parameters

• Common name: 2,4,6-tris-(4-bromophenoxy)-1,3,5-triazine, triiodobenzene clathrate
• Formula: C27 H15 Br3 I3 N3 O3
• Calculated formula: C27 H15 Br3 I3 N3 O3
• SMILES: c1(nc(nc(n1)Oc1ccc(cc1)Br)Oc1ccc(cc1)Br)Oc1ccc(cc1)Br.c1(cc(cc(c1)I)I)I
• Title of publication: Polar host‒guest assembly mediated by halogen‥π interaction: inclusion complexes of 2,4,6-tris(4-halophenoxy)-1,3,5-triazine (halo = chloro, bromo) with trihalobenzene (halo = bromo, iodo)
• Authors of publication: Jetti, Ram K. R.; Nangia, Ashwini; Xue, Feng; Mak, Thomas C. W.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 10
• Pages of publication: 919
• a: 15.6268 ± 0.0016 Å
• b: 15.6268 ± 0.0016 Å
• c: 7.0464 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1490.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No