Information card for entry 4029155

Structure parameters

• Formula: C20 H16 Cl4 N12
• Calculated formula: C20 H16 Cl4 N12
• SMILES: c1nc2N(c3c(Cl)c(ncn3)N(C)c3c(c(ncn3)N(C)c3c(c(ncn3)N(C)c(c2Cl)n1)Cl)Cl)C
• Title of publication: Synthesis, Resolution, Structure, and Racemization of Inherently Chiral 1,3-Alternate Azacalix[4]pyrimidines: Quantification of Conformation Mobility.
• Authors of publication: Li, Jiang-Tao; Wang, Li-Xia; Wang, De-Xian; Zhao, Liang; Wang, Mei-Xiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 5
• Pages of publication: 2178 - 2188
• a: 13.0408 ± 0.0018 Å
• b: 13.0408 ± 0.0018 Å
• c: 13.176 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2240.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 133
• Hermann-Mauguin space group symbol: P 42/n b c :2
• Hall space group symbol: -P 4ac 2b
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.323
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No