Information card for entry 4127689

Structure parameters

• Formula: C53 H33 Cl3 N16 O16
• Calculated formula: C53 H33 Cl3 N16 O16
• Title of publication: Synthesis, Characterization, and Cycloaddition Reactivity of a Monocyclic Aromatic 1,2,3,5-Tetrazine.
• Authors of publication: Wu, Zhi-Chen; Boger, Dale L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 41
• Pages of publication: 16388 - 16397
• a: 13.2215 ± 0.0004 Å
• b: 31.0295 ± 0.0007 Å
• c: 14.57 ± 0.0004 Å
• α: 90°
• β: 115.207 ± 0.001°
• γ: 90°
• Cell volume: 5408.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.07
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No