Information card for entry 4134210

Structure parameters

• Common name: 19002
• Formula: C26 H23 Cl2 N2 Ti
• Calculated formula: C26 H23 Cl2 N2 Ti
• Title of publication: Multicomponent Pyrazole Synthesis from Alkynes, Nitriles, and Ti Imidos via Oxidatively Induced N-N Bond Coupling.
• Authors of publication: Pearce, Adam J.; Harkins, Robin P.; Reiner, Benjamin R.; Wotal, Alexander C.; Dunscomb, Rachel J.; Tonks, Ian A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 9.2324 ± 0.0008 Å
• b: 9.9661 ± 0.0008 Å
• c: 13.0708 ± 0.0011 Å
• α: 100.435 ± 0.003°
• β: 100.308 ± 0.004°
• γ: 93.958 ± 0.004°
• Cell volume: 1157.27 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No