Information card for entry 7007919

Structure parameters

• Formula: C16 H22 S Ti
• Calculated formula: C16 H22 S Ti
• SMILES: [Ti]1234(Sc5c(cc(cc5C)C)C)([cH]5[cH]1[cH]2[cH]3[cH]45)(C)C
• Title of publication: The nature of aryloxide and arylsulfide ligand bonding in dimethyltitanium complexes containing cyclopentadienyl ligation.
• Authors of publication: Manz, Thomas A.; Fenwick, Andrew E.; Phomphrai, Khamphee; Rothwell, Ian P.; Thomson, Kendall T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 4
• Pages of publication: 668 - 674
• a: 6.947 ± 0.0011 Å
• b: 7.8874 ± 0.0013 Å
• c: 15.038 ± 0.0018 Å
• α: 75.487 ± 0.008°
• β: 80.377 ± 0.007°
• γ: 80.912 ± 0.009°
• Cell volume: 780.6 ± 0.2 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: 0.059
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No