Information card for entry 7107160

Structure parameters

• Formula: C26 H34 N6 Ti
• Calculated formula: C26 H34 N6 Ti
• SMILES: [Ti]12([n]3ccccc3c3n1c(cc3C)C)(n1c(c3[n]2cccc3)c(cc1C)C)(N(C)C)N(C)C
• Title of publication: Single-step synthesis of pyrazoles using titanium catalysis
• Authors of publication: Amila Dissanayake; Aaron L. Odom
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 440
• a: 10.7933 ± 0.0011 Å
• b: 14.4889 ± 0.0014 Å
• c: 15.8761 ± 0.0016 Å
• α: 90°
• β: 97.072 ± 0.001°
• γ: 90°
• Cell volume: 2463.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0403
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No