Information card for entry 1555320

Structure parameters

• Formula: C21 H17 N
• Calculated formula: C21 H17 N
• SMILES: n1cccc2[C@H]3c4ccccc4[C@@H](c12)Cc1ccccc1C3.n1cccc2[C@@H]3c4ccccc4[C@H](c12)Cc1ccccc1C3
• 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: 20.9818 ± 0.0003 Å
• b: 8.85852 ± 0.0001 Å
• c: 8.04013 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1494.4 ± 0.03 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No