Information card for entry 1556949

Structure parameters

• Formula: C44 H60 O8 Ti
• Calculated formula: C44 H60 O8 Ti
• SMILES: [Ti](Oc1c(cc(OC)cc1)C(C)(C)C)(Oc1c(C(C)(C)C)cc(OC)cc1)(Oc1c(C(C)(C)C)cc(OC)cc1)Oc1c(C(C)(C)C)cc(OC)cc1
• 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: 10.0587 ± 0.0002 Å
• b: 14.8851 ± 0.0004 Å
• c: 14.1568 ± 0.0004 Å
• α: 90°
• β: 90.284 ± 0.002°
• γ: 90°
• Cell volume: 2119.6 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No