Information card for entry 7062328

Structure parameters

• Formula: C13 H10 N4
• Calculated formula: C13 H10 N4
• SMILES: n1ccccc1c1ncc(cc1)c1cn[nH]c1
• Title of publication: Heteroleptic copper(i) complexes bearing functionalized 1H-pyrazole-bipyridine ligands: synthesis, photophysical properties, crystal structures, and applications in halogen sensing
• Authors of publication: Tong, Jin; Zhao, Li-Rong; Zhang, Jin; Wang, Xia-Yan; Yu, Yan-Min; Yu, Shu-Yan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 9
• Pages of publication: 4374 - 4385
• a: 5.4975 ± 0.0004 Å
• b: 5.8918 ± 0.0004 Å
• c: 32.289 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1045.85 ± 0.14 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No