Information card for entry 1556952

Structure parameters

• Formula: C23 H30 I2 O2 Ti
• Calculated formula: C23 H30 I2 O2 Ti
• SMILES: I[Ti]1(I)Oc2c(C(C)(C)C)cc(cc2Cc2c(O1)c(C(C)(C)C)cc(c2)C)C
• Title of publication: Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.
• Authors of publication: Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.
• Journal of publication: Faraday discussions
• Year of publication: 2019
• Journal volume: 220
• Journal issue: 0
• Pages of publication: 208 - 230
• a: 9.69 ± 0.001 Å
• b: 9.8844 ± 0.0013 Å
• c: 13.151 ± 0.002 Å
• α: 90.518 ± 0.007°
• β: 92.411 ± 0.005°
• γ: 95.161 ± 0.004°
• Cell volume: 1253.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No