Information card for entry 7053357

Structure parameters

• Formula: C44 H37 N O2
• Calculated formula: C44 H37 N O2
• SMILES: [O-]c1c(cc(cc1c1ccccc1)[n+]1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.OC(C)C
• 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: 10.45 ± 0.0007 Å
• b: 19.7456 ± 0.0011 Å
• c: 16.6334 ± 0.0009 Å
• α: 90°
• β: 105.934 ± 0.003°
• γ: 90°
• Cell volume: 3300.3 ± 0.3 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: 0.099
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No