Information card for entry 7202284

Structure parameters

• Formula: C62 H96 Br0.5 N0.5 O10.5
• Calculated formula: C61.65 H94.25 Br0.5 N0.5 O10.5
• Title of publication: The role of cation⋯π interactions in capsule formation: co-crystals of resorcinarenes and alkyl ammonium salts
• Authors of publication: Busi, Sara; Saxell, Heidi; Fröhlich, Roland; Rissanen, Kari
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 1803
• a: 13.498 ± 0.0003 Å
• b: 13.36 ± 0.0004 Å
• c: 34.577 ± 0.0005 Å
• α: 90°
• β: 94.25 ± 0.001°
• γ: 90°
• Cell volume: 6218.2 ± 0.2 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.2361
• Residual factor for significantly intense reflections: 0.1226
• Weighted residual factors for significantly intense reflections: 0.33
• Weighted residual factors for all reflections included in the refinement: 0.3972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No