Information card for entry 7117481

Structure parameters

• Chemical name: Pn*TiBz2
• Formula: C28 H32 Ti
• Calculated formula: C28 H32 Ti
• SMILES: [c]12([c]3([c]4([c]56[c]7([c]8([c]9([c]15[Ti]2346789(Cc1ccccc1)Cc1ccccc1)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: 9.4641 ± 0.0002 Å
• b: 10.4852 ± 0.0002 Å
• c: 13.112 ± 0.0003 Å
• α: 72.5421 ± 0.001°
• β: 79.0295 ± 0.001°
• γ: 64.7729 ± 0.0011°
• Cell volume: 1119.89 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections: 0.1186
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No