Information card for entry 7052523

Structure parameters

• Formula: C72 H96 Br N O22
• Calculated formula: C72 H74 Br N O22
• Title of publication: Self-assembling resorcinarene capsules: solid and gas phase studies on encapsulation of small alkyl ammonium cations
• Authors of publication: Mansikkamäki, Heidi; Nissinen, Maija; Schalley, Christoph A.; Rissanen, Kari
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 1
• Pages of publication: 88
• a: 14.2645 ± 0.0007 Å
• b: 14.2645 ± 0.0007 Å
• c: 18.4532 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3754.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 112
• Hermann-Mauguin space group symbol: P -4 2 c
• Hall space group symbol: P -4 2c
• Residual factor for all reflections: 0.1313
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.2231
• Weighted residual factors for all reflections included in the refinement: 0.2541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No