Information card for entry 4029156

Structure parameters

• Formula: C20 H18 Cl F N12
• Calculated formula: C20 H18 Cl F N12
• SMILES: Clc1c2ncnc1N(C)c1ncnc(N(C)c3ncnc(N(C)c4ncnc(N2C)c4F)c3)c1
• 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: 21.1267 ± 0.0013 Å
• b: 21.1267 ± 0.0013 Å
• c: 4.6047 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2055.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.1973
• Weighted residual factors for all reflections included in the refinement: 0.2045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No