Information card for entry 7240322

Structure parameters

• Formula: C11 H11 N3 O2
• Calculated formula: C11 H11 N3 O2
• SMILES: N#CCC(=O)N/N=C/c1ccc(OC)cc1
• Title of publication: An X-shaped cyano-carbonyl interaction on the polar surface of (cyanoacetyl)hydrazones
• Authors of publication: Zhang, Zhenfeng
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 8.6847 ± 0.0017 Å
• b: 9.1876 ± 0.0018 Å
• c: 27.083 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2161 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No