Information card for entry 1506307

Structure parameters

• Formula: C32 H24 Cl2 N10
• Calculated formula: C32 H24 Cl2 N10
• SMILES: Clc1nc2nc(n1)Nc1cc(Nc3nc(nc(Cl)n3)N(c3cc(N2Cc2ccccc2)ccc3)Cc2ccccc2)ccc1
• Title of publication: Synthesis of tetraazacalix[2]arene[2]triazines: tuning the cavity by the substituents on the bridging nitrogen atoms.
• Authors of publication: Wang, Qi-Qiang; Wang, De-Xian; Ma, Hong-Wei; Wang, Mei-Xiang
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 26
• Pages of publication: 5967 - 5970
• a: 13.007 ± 0.003 Å
• b: 14.042 ± 0.003 Å
• c: 16.794 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3067.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No