Information card for entry 1571774

Structure parameters

• Common name: ET(1)*4CH3OH
• Chemical name: 4-(2,4,6-triphenylpyridinium-1-yl)-phenolate tetramethanol solvate
• Formula: C33 H37 N O5
• Calculated formula: C33 H37 N O5
• SMILES: [O-]c1ccc([n+]2c(cc(c3ccccc3)cc2c2ccccc2)c2ccccc2)cc1.CO.OC.OC.OC
• Title of publication: Structural insight into piezo-solvatochromism of Reichardt's dye.
• Authors of publication: Sobczak, Szymon; Katrusiak, Andrzej
• Journal of publication: IUCrJ
• Year of publication: 2024
• Journal volume: 11
• Journal issue: 4
• a: 10.425 ± 0.003 Å
• b: 19.26 ± 0.07 Å
• c: 13.112 ± 0.004 Å
• α: 90°
• β: 95.7 ± 0.03°
• γ: 90°
• Cell volume: 2620 ± 10 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Ambient diffracton pressure: 1170000 kPa
• 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: 0.2272
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.1889
• Weighted residual factors for all reflections included in the refinement: 0.2803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No