Information card for entry 4510539

Structure parameters

• Formula: C7 H9 N3 O2
• Calculated formula: C7 H9 N3 O2
• SMILES: C(=O)N/N=C/c1ccccn1.O
• Title of publication: Substituent and Solvent Effects on Intermolecular Interactions in Crystals ofN-Acylhydrazone Derivatives: Single-Crystal X-ray, Solid-State NMR, and Computational Studies
• Authors of publication: Mazur, Liliana; Jarzembska, Katarzyna N.; Kamiński, Radosław; Woźniak, Krzysztof; Pindelska, Edyta; Zielińska-Pisklak, Monika
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2263
• a: 6.4717 ± 0.0005 Å
• b: 7.9214 ± 0.0007 Å
• c: 8.6745 ± 0.0007 Å
• α: 72.412 ± 0.008°
• β: 86.116 ± 0.007°
• γ: 69.625 ± 0.008°
• Cell volume: 397.04 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0281
• Weighted residual factors for all reflections included in the refinement: 0.0281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No