Information card for entry 7214783

Structure parameters

• Formula: C66.5 H69 Br4 Cl5 N4 O8
• Calculated formula: C66.5 H69 Br4 Cl5 N4 O8
• Title of publication: The effect of halogen bonding on the packing of bromine-substituted pyridine and benzyl functionalized resorcinarene tetrapodands in the solid state
• Authors of publication: Tero, Tiia-Riikka; Salorinne, Kirsi; Nissinen, Maija
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 7360
• a: 13.645 ± 0.001 Å
• b: 35.308 ± 0.003 Å
• c: 13.891 ± 0.001 Å
• α: 90°
• β: 96.576 ± 0.004°
• γ: 90°
• Cell volume: 6648.3 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1775
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.2198
• Weighted residual factors for all reflections included in the refinement: 0.287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No