Information card for entry 4134215

Structure parameters

• Formula: C33 H30 Cl2 N4 Ti
• Calculated formula: C33 H30 Cl2 N4 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: 9.2825 ± 0.0004 Å
• b: 11.7953 ± 0.0005 Å
• c: 14.3737 ± 0.0005 Å
• α: 86.209 ± 0.001°
• β: 82.03 ± 0.001°
• γ: 70.43 ± 0.001°
• Cell volume: 1468.21 ± 0.1 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: 0.0487
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No