Information card for entry 1556951

Structure parameters

• Formula: C65 H88 N3 O4 Ti2
• Calculated formula: C65 H88 N3 O4 Ti2
• SMILES: Cc1ccc(N2[Ti]3(Oc4c(Cc5cc(cc(c5O3)C(C)(C)C)C)cc(C)cc4C(C)(C)C)N([Ti]32(Oc2c(C(C)(C)C)cc(C)cc2Cc2c(O3)c(C(C)(C)C)cc(C)c2)[NH](C)C)c2ccc(C)cc2)cc1.CCCCCC
• 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: 34.0256 ± 0.0018 Å
• b: 17.3283 ± 0.0007 Å
• c: 25.5196 ± 0.0012 Å
• α: 90°
• β: 121.054 ± 0.002°
• γ: 90°
• Cell volume: 12890.1 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1602
• Weighted residual factors for all reflections included in the refinement: 0.1812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No