Information card for entry 4035159

Structure parameters

• Formula: C36.01 H54 N14 O5
• Calculated formula: C36 H54 N14 O5
• Title of publication: Synthesis and Structure of Functionalized Homo Heteracalix[2]arene[2]triazines: Effect of All Heteroatom Bridges on Macrocyclic Conformation.
• Authors of publication: Liang, Dong-Dong; Wang, Mei-Xiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 6
• Pages of publication: 3316 - 3324
• a: 8.349 ± 0.003 Å
• b: 12.98 ± 0.004 Å
• c: 19.618 ± 0.007 Å
• α: 99.189 ± 0.016°
• β: 95.609 ± 0.017°
• γ: 108.607 ± 0.014°
• Cell volume: 1963.7 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0704
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No