Information card for entry 2102183

Structure parameters

• Chemical name: 2,4,6-tris-(4-chlorophenoxy)-1,3,5-triazine tribromobenzene
• Formula: C27 H15 Br3 Cl3 N3 O3
• Calculated formula: C27 H15 Br3 Cl3 N3 O3
• SMILES: Brc1cc(Br)cc(c1)Br.Clc1ccc(cc1)Oc1nc(nc(n1)Oc1ccc(cc1)Cl)Oc1ccc(cc1)Cl
• Title of publication: Halogen trimer synthons in crystal engineering: low-temperature X-ray and neutron diffraction study of the 1:1 complex of 2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine with tribromobenzene
• Authors of publication: Broder, Charlotte K.; Howard, Judith A. K.; Keen, David A.; Wilson, Chick C.; Allen, Frank H.; Jetti, Ram K. R.; Nangia, Ashwini; Desiraju, Gautam R.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 1080 - 1084
• a: 15.25 ± 0.002 Å
• b: 15.25 ± 0.002 Å
• c: 6.8149 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1372.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0328
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No