Information card for entry 4134214

Structure parameters

• Formula: C25 H27 Cl2 N3 Ti
• Calculated formula: C25 H27 Cl2 N3 Ti
• SMILES: [Ti]1(Cl)(Cl)(=NC(=C(C(=[N]1c1ccccc1)c1ccccc1)C)c1ccc(cc1)C)[NH](C)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: 17.105 ± 0.001 Å
• b: 9.706 ± 0.0005 Å
• c: 15.0812 ± 0.0008 Å
• α: 90°
• β: 106.174 ± 0.002°
• γ: 90°
• Cell volume: 2404.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.078
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No