Information card for entry 4319969

Structure parameters

• Formula: C32 H40 Cl Li N2 O S Ti
• Calculated formula: C32 H40 Cl Li N2 O S Ti
• SMILES: [Ti]12345(S[Li]6([Cl]1)[n]1ccccc1c1[n]6cccc1)(Oc1c(cccc1C(C)C)C(C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: Synthesis and Characterization of Cyclopentadienyl Titanium(Aryloxide)Sulfide Complexes
• Authors of publication: Eva Witt; Douglas W. Stephan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 3824 - 3826
• a: 9.589 ± 0.004 Å
• b: 16.99 ± 0.006 Å
• c: 19.844 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3233 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1509
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections: 0.1731
• Weighted residual factors for significantly intense reflections: 0.134
• Goodness-of-fit parameter for all reflections: 0.81
• Goodness-of-fit parameter for significantly intense reflections: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No