Information card for entry 7107115

Structure parameters

• Formula: C23 H33 Br2 Cu N13 Se3
• Calculated formula: C23 H33 Br2 Cu N13 Se3
• SMILES: c12[n]3c(nc(n1)N(CC)CC)[Se]c1[n]4c(nc(n1)N(CC)CC)[Se]c1[n](c(nc(n1)N(CC)CC)[Se]2)[Cu]34(Br)Br.C(#N)C
• 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: 11.0691 ± 0.0015 Å
• b: 24.187 ± 0.003 Å
• c: 12.665 ± 0.002 Å
• α: 90°
• β: 107.014 ± 0.007°
• γ: 90°
• Cell volume: 3242.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.1803
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No