Information card for entry 2023079

Structure parameters

• Common name: 2-Cyano-2-isonitrosoacetamide–3,4-dimethylpyrazole (1/1)
• Chemical name: 2-Cyano-2-isonitrosoacetamide–3,4-dimethylpyrazole (1/1)
• Formula: C8 H11 N5 O2
• Calculated formula: C8 H11 N5 O2
• Title of publication: 2-Cyano-2-isonitrosoacetamide–3,4-dimethylpyrazole (1/1): a co-crystal of two molecules with agrochemical activities
• Authors of publication: Domasevitch, Kostiantyn V.; Senchyk, Ganna A.; Ponomarova, Vira V.; Lysenko, Andrey B.; Krautscheid, Harald
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 5
• a: 10.7082 ± 0.0008 Å
• b: 7.027 ± 0.0006 Å
• c: 13.882 ± 0.001 Å
• α: 90°
• β: 91.679 ± 0.01°
• γ: 90°
• Cell volume: 1044.12 ± 0.14 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No