Information card for entry 1560251

Structure parameters

• Chemical name: 2-(2,4-Dinitrophenyl)-1-(pyridin-4-yl)ethanol monohydrate
• Formula: C13 H13 N3 O6
• Calculated formula: C13 H13 N3 O6
• SMILES: OC(c1ccncc1)Cc1c(cc(N(=O)=O)cc1)N(=O)=O.O
• Title of publication: 2-(2,4-Dinitrophenyl)-1-(pyridin-4-yl)ethanol monohydrate
• Authors of publication: Huang, Houshi; Wu, Zhichao
• Journal of publication: IUCrData
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 2
• Pages of publication: x201640
• a: 8.639 ± 0.008 Å
• b: 20.045 ± 0.012 Å
• c: 8.116 ± 0.005 Å
• α: 90°
• β: 101.326 ± 0.005°
• γ: 90°
• Cell volume: 1378.1 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• 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: 0.0502
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes