Information card for entry 1506308

Structure parameters

• Formula: C51 H50 Cl2 N12 O4
• Calculated formula: C51 H49 Cl2 N12 O4
• 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: 26.598 ± 0.005 Å
• b: 9.4281 ± 0.0019 Å
• c: 20.033 ± 0.004 Å
• α: 90°
• β: 110.21 ± 0.03°
• γ: 90°
• Cell volume: 4714.4 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No