Information card for entry 7055835

Structure parameters

• Chemical name: 2-cyano-N'-[(1E)-(4-hydroxyphenyl)methylidene]acetohydrazide
• Formula: C10 H9 N3 O2
• Calculated formula: C10 H9 N3 O2
• SMILES: N#CCC(=O)N/N=C/c1ccc(O)cc1
• Title of publication: The CN⋯C‒X σ-hole interaction acts as a conformational lock
• Authors of publication: Zhang, Zhenfeng; Wang, Li; Xuan, Xiaopeng
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 1
• Pages of publication: 42
• a: 4.7366 ± 0.0004 Å
• b: 11.1769 ± 0.001 Å
• c: 18.966 ± 0.0018 Å
• α: 90°
• β: 97.015 ± 0.002°
• γ: 90°
• Cell volume: 996.55 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No