Information card for entry 7159825

Structure parameters

• Formula: C1.54 H1.38 N0.46
• Calculated formula: C1.53846 H1.38462 N0.461538
• SMILES: N(=Nc1ccccc1)C(=C\C#N)\C
• Title of publication: Visible light-induced organo-photocatalyzed route to synthesize substituted pyrazoles.
• Authors of publication: Pal, Koustav; Srinivasu, Vinjamuri; Biswas, Sourabh; Sureshkumar, Devarajulu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 12
• Pages of publication: 2384 - 2388
• a: 6.3402 ± 0.0003 Å
• b: 7.4033 ± 0.0003 Å
• c: 10.8259 ± 0.0004 Å
• α: 102.832 ± 0.004°
• β: 92.959 ± 0.003°
• γ: 114.223 ± 0.004°
• Cell volume: 445.98 ± 0.04 ų
• Cell temperature: 107 ± 4 K
• Ambient diffraction temperature: 107 ± 4 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No