Information card for entry 1506306

Structure parameters

• Formula: C33.5 H27.5 Cl2 N10.5 O2.5
• Calculated formula: C33.5 H27.5 Cl2 N10.5 O2.5
• SMILES: Clc1nc2nc(n1)N(c1cc(N(c3nc(nc(Cl)n3)Nc3cc(N2)ccc3)c2ccc(OC)cc2)ccc1)c1ccc(OC)cc1.O=CN(C)C
• 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: 13.477 ± 0.003 Å
• b: 15.305 ± 0.003 Å
• c: 16.878 ± 0.003 Å
• α: 76.66 ± 0.03°
• β: 89.07 ± 0.03°
• γ: 88.22 ± 0.03°
• Cell volume: 3385.6 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1802
• Residual factor for significantly intense reflections: 0.1191
• Weighted residual factors for significantly intense reflections: 0.3283
• Weighted residual factors for all reflections included in the refinement: 0.3646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No