Information card for entry 7213035

Structure parameters

• Formula: C12 H11 N5 O
• Calculated formula: C12 H11 N5 O
• SMILES: O(N=CNC(=C(N)C#N)C#N)Cc1ccccc1
• Title of publication: Synthesis of (Z )-N-(2-amino-1,2-dicyanovinyl)formamide O-alkyloximes and a study of their cyclization in the presence of base
• Authors of publication: Booth, Brian L.; Costa, Flora A. T.; Mahmood, Zahid; Pritchard, Robin G.; Proença, M. Fernanda
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 13
• Pages of publication: 1853
• a: 19.028 ± 0.004 Å
• b: 19.028 ± 0.004 Å
• c: 7.014 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2539.5 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.2003
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No