Information card for entry 7213669

Structure parameters

• Formula: C99.8 H53.8 Br8 Cl11.4 N24 O17
• Calculated formula: C99.8 H53.8 Br8 Cl11.4 N24 O17
• Title of publication: Halogen bonding directed supramolecular assembly in bromo-substituted trezimides and tennimides
• Authors of publication: Mocilac, Pavle; Gallagher, John F.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 1893
• a: 10.5779 ± 0.0003 Å
• b: 13.2805 ± 0.0003 Å
• c: 40.7855 ± 0.0013 Å
• α: 90°
• β: 95.936 ± 0.002°
• γ: 90°
• Cell volume: 5698.8 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 6
• 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: 0.1177
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.182
• Weighted residual factors for all reflections included in the refinement: 0.2053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No