Information card for entry 7240630

Structure parameters

• Common name: 2,5-Dinitrophenol
• Chemical name: 2,5-Dinitrophenol
• Formula: C6 H4 N2 O5
• Calculated formula: C6 H4 N2 O5
• SMILES: c1(c(ccc(c1)N(=O)=O)N(=O)=O)O
• Title of publication: Structural diversity of hydrogen-bonded complexes comprising phenol-based and pyridine-based components: NLO properties, crystallographic and spectroscopic studies
• Authors of publication: Bryndal, Iwona; Drozd, Marek; Lis, Tadeusz; Zaręba, Jan Kazimierz; Ratajczak, Henryk
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 5.478 ± 0.0015 Å
• b: 5.2268 ± 0.0015 Å
• c: 12.296 ± 0.003 Å
• α: 90°
• β: 99.28 ± 0.05°
• γ: 90°
• Cell volume: 347.46 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1764
• Weighted residual factors for all reflections included in the refinement: 0.2074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No