Information card for entry 7109621

Structure parameters

• Formula: C49 H34 N2 O S
• Calculated formula: C49 H34 N2 O S
• SMILES: S1c2ccc(cc2C(=O)c2c1ccc(c2)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1
• Title of publication: Highly sensitive determination of low-level water content in organic solvents using novel solvatochromic dyes based on thioxanthone
• Authors of publication: Li Ding; Zhiyun Zhang; Xin Li; Jianhua Su
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7319
• a: 7.8822 ± 0.0006 Å
• b: 46.059 ± 0.003 Å
• c: 9.9726 ± 0.0008 Å
• α: 90°
• β: 94.567 ± 0.002°
• γ: 90°
• Cell volume: 3609 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0959
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No