Information card for entry 2243589

Structure parameters

• Chemical name: Bis[η^5^-(<i>tert</i>-butoxycarbonyl)cyclopentadienyl]dichloridotitanium(IV)
• Formula: C20 H26 Cl2 O4 Ti
• Calculated formula: C20 H26 Cl2 O4 Ti
• SMILES: [Ti]12345678(Cl)(Cl)([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)OC(C)(C)C)[c]1([cH]8[cH]7[cH]6[cH]51)C(=O)OC(C)(C)C
• Title of publication: Synthesis and characterization of a <i>tert-</i>butyl ester-substituted titanocene dichloride: ^<i>t^-BuOOC</i>Cp~2~TiCl~2~
• Authors of publication: McCarthy, Jackson S.; McMillen, Colin D.; Pienkos, Jared A.; Wagenknecht, Paul S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 10
• Pages of publication: 1562 - 1565
• a: 29.3802 ± 0.0019 Å
• b: 10.8106 ± 0.0007 Å
• c: 13.6002 ± 0.0009 Å
• α: 90°
• β: 91.214 ± 0.003°
• γ: 90°
• Cell volume: 4318.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.072
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes