Information card for entry 1555322

Structure parameters

• Formula: C22 H20 I N
• Calculated formula: C22 H20 I N
• SMILES: [I-].[n+]1(cccc2c1[C@H]1c3ccccc3[C@@H]2Cc2ccccc2C1)C.[I-].[n+]1(cccc2c1[C@@H]1c3ccccc3[C@H]2Cc2ccccc2C1)C
• Title of publication: A Molecular Seesaw Balance: Evaluation of Solvent and Counteranion Effects on Pyridinium-π Interactions.
• Authors of publication: Yamada, Shinji; Yamamoto, Natsuo; Takamori, Eri
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 19
• Pages of publication: 4862 - 4865
• a: 8.35321 ± 0.00019 Å
• b: 18.1932 ± 0.0003 Å
• c: 12.3367 ± 0.0003 Å
• α: 90°
• β: 109.572 ± 0.0013°
• γ: 90°
• Cell volume: 1766.51 ± 0.07 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• 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: 0.0456
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No