Information card for entry 7117482

Structure parameters

• Chemical name: Pn*Ti(O2CMe)2
• Formula: C18 H24 O4 Ti
• Calculated formula: C18 H24 O4 Ti
• SMILES: [Ti]123456789([O]=C(O1)C)(OC(=[O]2)C)[c]1([c]3([c]4([c]25[c]6([c]7([c]8([c]912)C)C)C)C)C)C
• Title of publication: Double CO2 activation by 14-electron eta^8^-permethylpentalene titanium dialkyl complexes
• Authors of publication: Robert T. Cooper; F. Mark Chadwick; Andrew E. Ashley; Dermot O'Hare
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 11856
• a: 8.0338 ± 0.0002 Å
• b: 9.4658 ± 0.0002 Å
• c: 11.9668 ± 0.0003 Å
• α: 78.479 ± 0.0011°
• β: 88.7238 ± 0.0011°
• γ: 75.3323 ± 0.0012°
• Cell volume: 862.25 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections: 0.1122
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9397
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No