Information card for entry 7202285

Structure parameters

• Formula: C48 H52 Br N O8.6
• Calculated formula: C48 H52 Br N O8.6
• 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: 19.682 ± 0.004 Å
• b: 27.304 ± 0.006 Å
• c: 17.627 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9473 ± 4 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1698
• Residual factor for significantly intense reflections: 0.1256
• Weighted residual factors for significantly intense reflections: 0.2906
• Weighted residual factors for all reflections included in the refinement: 0.3151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No