Information card for entry 4087304

Structure parameters

• Formula: C20 H29 I2 N O3 Ti
• Calculated formula: C19 H31 I2 N O3 Ti
• Title of publication: Generation of Ti(II) Alkyne Trimerization Catalysts in the Absence of Strong Metal Reductants.
• Authors of publication: See, Xin Yi; Beaumier, Evan P.; Davis-Gilbert, Zachary W; Dunn, Peter L.; Larsen, Jacob A.; Pearce, Adam J.; Wheeler, T. Alex; Tonks, Ian A.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 7
• Pages of publication: 1383 - 1390
• a: 14.324 ± 0.005 Å
• b: 10.083 ± 0.004 Å
• c: 16.295 ± 0.006 Å
• α: 90°
• β: 97.989 ± 0.007°
• γ: 90°
• Cell volume: 2330.6 ± 1.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.035
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No