Information card for entry 4029159

Structure parameters

• Formula: C20 H18 Br F N12
• Calculated formula: C20 H18 Br F N12
• SMILES: Brc1c2ncnc1N(c1ncnc(N(c3ncnc(N(c4ncnc(N2C)c4)C)c3F)C)c1)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: 11.842 ± 0.002 Å
• b: 10.406 ± 0.002 Å
• c: 20.383 ± 0.006 Å
• α: 90°
• β: 123.8 ± 0.02°
• γ: 90°
• Cell volume: 2087.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No