Information card for entry 7202286

Structure parameters

• Formula: C76 H86 Cl2 N4 O8
• Calculated formula: C76 H86 Cl2 N4 O8
• 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: 12.851 ± 0.003 Å
• b: 14.534 ± 0.003 Å
• c: 20.177 ± 0.004 Å
• α: 106.64 ± 0.03°
• β: 98.21 ± 0.03°
• γ: 99.87 ± 0.03°
• Cell volume: 3483.1 ± 1.6 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.186
• Residual factor for significantly intense reflections: 0.1145
• Weighted residual factors for significantly intense reflections: 0.2292
• Weighted residual factors for all reflections included in the refinement: 0.2668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No