Information card for entry 7053356

Structure parameters

• Formula: C43 H35 N O2
• Calculated formula: C43 H35 N O2
• SMILES: [O-]c1c(cc([n+]2c(cc(cc2c2ccccc2)c2ccccc2)c2ccccc2)cc1c1ccccc1)c1ccccc1.OCC
• Title of publication: Synthesis and structures of crystalline solvates formed of pyridinium N-phenoxide (Reichardt's-type) betaine dyes and alcohols
• Authors of publication: Kurjatschij, Sandra; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 7
• Pages of publication: 1465
• a: 10.1428 ± 0.0003 Å
• b: 19.0295 ± 0.0006 Å
• c: 17.0312 ± 0.0005 Å
• α: 90°
• β: 102.607 ± 0.002°
• γ: 90°
• Cell volume: 3207.98 ± 0.17 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No