Information card for entry 4116654

Structure parameters

• Formula: C94 H182 Cl2 Li6 O20 S4 Si4 Ti4
• Calculated formula: C94 H182 Cl2 Li6 O20 S4 Si4 Ti4
• SMILES: [Li]123[Cl]4[Li]567[Cl]1[Li]18[O]([Ti]9(OC(C)C)(OC(C)C)[O]1S(O[Li]1[O]([Ti]%10(OC(C)C)([O]3C(C)C)[O]21S(O[Li]14[O]([Ti]2(OC(C)C)(OC(C)C)[O]1S(O[Li]1[O]([Ti]36(OC(C)C)([O]7C(C)C)[O]51S(O8)(C=3[Si](C)(C)C)c1ccccc1)C(C)C)(C=2[Si](C)(C)C)c1ccccc1)C(C)C)(C=%10[Si](C)(C)C)c1ccccc1)C(C)C)(C=9[Si](C)(C)C)c1ccccc1)C(C)C.CCCCCC.CCCCCC.CCCCCC
• Title of publication: Structure Determination of a Lithiated Titanium-Sulfone
• Authors of publication: Jürgen F. K. Müller; Markus Neuburger; Hans-Peter Weber
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 12212 - 12213
• a: 15.53 ± 0.02 Å
• b: 18.45 ± 0.01 Å
• c: 24.71 ± 0.01 Å
• α: 107.73 ± 0.04°
• β: 101.23 ± 0.05°
• γ: 101.55 ± 0.06°
• Cell volume: 6354 ± 10 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.1082
• Weighted residual factors for significantly intense reflections: 0.1259
• Goodness-of-fit parameter for significantly intense reflections: 1.0586
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No