Information card for entry 7109180

Structure parameters

• Formula: C84 H111 F12 N3 O18 P2
• Calculated formula: C84 H111 F12 N3 O18 P2
• Title of publication: Observation of face-to-face host-guest associated states prior to threading of dialkylammonium ions into the DB24C8-like openings of a molecular cage
• Authors of publication: Chun-Ju Chuang; Ming-Liang Yen; Chien-Chen Lai; Yi-Hung Liu; Shie-Ming Penga; Sheng-Hsien Chiu
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4199
• a: 27.0161 ± 0.0003 Å
• b: 15.1255 ± 0.0001 Å
• c: 24.3838 ± 0.0003 Å
• α: 90°
• β: 115.059 ± 0.002°
• γ: 90°
• Cell volume: 9026.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1745
• Residual factor for significantly intense reflections: 0.1497
• Weighted residual factors for significantly intense reflections: 0.3483
• Weighted residual factors for all reflections included in the refinement: 0.3669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No