Information card for entry 4134213

Structure parameters

• Formula: C40 H46 Cl2 N4 Ti
• Calculated formula: C40 H46 Cl2 N4 Ti
• SMILES: C1(C(=C(N(c2ccccc2)[Ti]2([NH]=1)(Cl)([NH]=C(C(=C(N2c1ccccc1)CC)CC)c1ccc(cc1)C)Cl)CC)CC)c1ccc(cc1)C
• 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: 15.6951 ± 0.0006 Å
• b: 12.0965 ± 0.0005 Å
• c: 20.2737 ± 0.0009 Å
• α: 90°
• β: 109.224 ± 0.001°
• γ: 90°
• Cell volume: 3634.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No