Information card for entry 1556942

Structure parameters

• Formula: C56 H84 O4 Ti
• Calculated formula: C56 H84 O4 Ti
• SMILES: c1(c(cc(cc1)C(C)(C)C)C(C)(C)C)O[Ti](Oc1c(cc(cc1)C(C)(C)C)C(C)(C)C)(Oc1c(cc(cc1)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1)C(C)(C)C)C(C)(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: 12.312 ± 0.0003 Å
• b: 12.312 ± 0.0003 Å
• c: 17.7572 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2691.73 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 172.99 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No