Information card for entry 7230704

Structure parameters

• Formula: C31 H36 Br2 Cl2 N8 O4
• Calculated formula: C31 H36 Br2 Cl2 N8 O4
• Title of publication: Lone pair‒π vs. σ-hole‒π interactions in bromine head-containing oxacalix[2]arene[2]triazines
• Authors of publication: Naseer, Muhammad Moazzam; Bauzá, Antonio; Alnasr, Hazem; Jurkschat, Klaus; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 23
• Pages of publication: 3251
• a: 18.0444 ± 0.0006 Å
• b: 11.4284 ± 0.0005 Å
• c: 17.241 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3555.4 ± 0.2 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No