Information card for entry 7107116

Structure parameters

• Formula: C21 H30 Br Cu N12 Se3
• Calculated formula: C21 H30 Br Cu N12 Se3
• SMILES: c12nc(nc3[n]2[Cu]2([n]4c(nc(nc4[Se]1)N(CC)CC)[Se]c1nc(nc([n]21)[Se]3)N(CC)CC)Br)N(CC)CC
• Title of publication: Selenacalix[3]triazines: Synthesis and Host-Guest Chemistry
• Authors of publication: Joice Thomas; Wim Van Rossom; Kristof Van Hecke; Luc Van Meervelt; Mario Smet; Wouter Maes; Wim Dehaen
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 43
• a: 16.8242 ± 0.0002 Å
• b: 16.8242 ± 0.0002 Å
• c: 72.52 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 17777 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No