Information card for entry 4029158

Structure parameters

• Formula: C20 H18 Cl2 N12
• Calculated formula: C20 H18 Cl2 N12
• SMILES: Clc1c2ncnc1N(c1ncnc(N(c3ncnc(N(c4ncnc(N2C)c4)C)c3)C)c1Cl)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: 10.422 ± 0.002 Å
• b: 10.12 ± 0.002 Å
• c: 20.745 ± 0.004 Å
• α: 90°
• β: 98.89 ± 0.03°
• γ: 90°
• Cell volume: 2161.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0839
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.2363
• Weighted residual factors for all reflections included in the refinement: 0.2564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No