Information card for entry 1506309

Structure parameters

• Formula: C46 H36 Cl2 N10 O
• Calculated formula: C46 H36 Cl2 N10 O
• SMILES: Clc1nc2nc(n1)N(c1cc(N(c3nc(nc(Cl)n3)N(c3cc(N2Cc2ccccc2)ccc3)Cc2ccccc2)Cc2ccccc2)ccc1)Cc1ccccc1.O
• 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: 16.54 ± 0.003 Å
• b: 8.832 ± 0.0018 Å
• c: 30.088 ± 0.006 Å
• α: 90°
• β: 104.33 ± 0.03°
• γ: 90°
• Cell volume: 4258.5 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1254
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.1959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No