Information card for entry 7052526

Structure parameters

• Formula: C88 H124 Cl N O20
• Calculated formula: C88 H124 Cl N O20
• SMILES: c1c2c(cc(c1C(c1cc(c(cc1O)O)C(c1cc(c(cc1O)O)C(CCC)c1cc(c(cc1O)O)C2CCC)CCC)CCC)O)O.[N+](C)(C)(C)C.CO.CO.[Cl-].c12cc(c(cc1O)O)C(c1cc(c(cc1O)O)C(c1cc(c(cc1O)O)C(c1cc(c(cc1O)O)C2CCC)CCC)CCC)CCC.CO.CO
• 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: 22.496 ± 0.0004 Å
• b: 13.7567 ± 0.0003 Å
• c: 27.7823 ± 0.0006 Å
• α: 90°
• β: 100.656 ± 0.001°
• γ: 90°
• Cell volume: 8449.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1696
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1906
• Weighted residual factors for all reflections included in the refinement: 0.2506
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No