Information card for entry 7107114

Structure parameters

• Formula: C23 H33 N13 Se3
• Calculated formula: C23 H33 N13 Se3
• SMILES: c12nc(nc(n1)[Se]c1nc(nc(n1)[Se]c1nc(nc(n1)[Se]2)N(CC)CC)N(CC)CC)N(CC)CC.CC#N
• 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: 16.628 ± 0.012 Å
• b: 10.688 ± 0.005 Å
• c: 16.662 ± 0.012 Å
• α: 90°
• β: 94.87 ± 0.03°
• γ: 90°
• Cell volume: 2950 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No