Information card for entry 4037423

Structure parameters

• Formula: C22 H19 Cl I N O0.5
• Calculated formula: C22 H19 Cl I N O0.5
• SMILES: [I-].[I-].Clc1cc[n+](c2c1[C@@H]1c3c([C@H]2Cc2c(C1)cccc2)cccc3)C.Clc1cc[n+](c2c1[C@H]1c3c([C@@H]2Cc2c(C1)cccc2)cccc3)C.O
• Title of publication: Synthesis of Molecular Seesaw Balances and the Evaluation of Pyridinium-π Interactions.
• Authors of publication: Yamada, Shinji; Yamamoto, Natsuo; Takamori, Eri
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 23
• Pages of publication: 11819 - 11830
• a: 11.207 Å
• b: 15.4001 Å
• c: 22.8622 Å
• α: 90°
• β: 104.655°
• γ: 90°
• Cell volume: 3817.39 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.1144
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.2494
• Weighted residual factors for all reflections included in the refinement: 0.2655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No