Information card for entry 2226380

Structure parameters

• Chemical name: 4-[2-(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hydrazin-1-yl]benzonitrile
• Formula: C13 H11 N3 O4
• Calculated formula: C13 H11 N3 O4
• SMILES: O1C(OC(=O)C(=N\Nc2ccc(cc2)C#N)/C1=O)(C)C
• Title of publication: 4-[2-(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hydrazin-1-yl]benzonitrile
• Authors of publication: Çolak, Naki; Yıldırır, Yılmaz; Tercan, Barış; Ermiş, Emel; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1784 - o1785
• a: 9.7617 ± 0.0002 Å
• b: 11.0023 ± 0.0002 Å
• c: 11.4753 ± 0.0003 Å
• α: 90°
• β: 93.796 ± 0.001°
• γ: 90°
• Cell volume: 1229.76 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0467
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes