Information card for entry 4033253

Structure parameters

• Formula: C13 H12 N4 O2
• Calculated formula: C13 H12 N4 O2
• SMILES: O=N(=O)c1ccc(C(=N\Nc2ncccc2)\C)cc1
• Title of publication: Synthesis of Dicyanovinyl-Substituted 1-(2-Pyridyl)pyrazoles: Design of a Fluorescent Chemosensor for Selective Recognition of Cyanide.
• Authors of publication: Orrego-Hernández, Jessica; Portilla, Jaime
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13376 - 13385
• a: 11.29659 ± 0.00018 Å
• b: 28.0997 ± 0.0004 Å
• c: 7.63435 ± 0.0001 Å
• α: 90°
• β: 96.334 ± 0.0013°
• γ: 90°
• Cell volume: 2408.58 ± 0.06 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No