Information card for entry 4025195

Structure parameters

• Formula: C20 H17 Br3 N12
• Calculated formula: C20 H17 Br3 N12
• Title of publication: Synthesis and Highly Selective Bromination of Azacalix[4]pyrimidine Macrocycles
• Authors of publication: Li-Xia Wang; De-Xian Wang; Zhi-Tang Huang; Mei-Xiang Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 741 - 747
• a: 11.065 ± 0.002 Å
• b: 14.93 ± 0.003 Å
• c: 17.57 ± 0.003 Å
• α: 112.7 ± 0.03°
• β: 100.32 ± 0.03°
• γ: 101.42 ± 0.03°
• Cell volume: 2517.7 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No