Information card for entry 4134209

Structure parameters

• Formula: C33 H30 N2 Ti
• Calculated formula: C33 H30 N2 Ti
• SMILES: [Ti]123456789([N]=C(C(=C(N1c1ccccc1)c1ccccc1)C)c1ccc(C)cc1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
• 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: 8.518 ± 0.0001 Å
• b: 11.7992 ± 0.0003 Å
• c: 25.2433 ± 0.0005 Å
• α: 90°
• β: 92.423 ± 0.001°
• γ: 90°
• Cell volume: 2534.82 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0803
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No