Information card for entry 4123587

Structure parameters

• Chemical name: 2,4-dinitrophenol 4-methylpyridine-N-oxide
• Formula: C12 H11 N3 O6
• Calculated formula: C12 H11 N3 O6
• SMILES: c1(c(cc(cc1)N(=O)=O)N(=O)=O)O.c1cc(ccn1=O)C
• Title of publication: Determination of Hydrogen Bond Structure in Water versus Aprotic Environments To Test the Relationship Between Length and Stability.
• Authors of publication: Sigala, Paul A.; Ruben, Eliza A.; Liu, Corey W.; Piccoli, Paula M. B.; Hohenstein, Edward G.; Martínez, Todd J; Schultz, Arthur J.; Herschlag, Daniel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 17
• Pages of publication: 5730 - 5740
• a: 6.5577 ± 0.0008 Å
• b: 7.6142 ± 0.001 Å
• c: 25.315 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1264 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No