Information card for entry 7027572

Structure parameters

• Common name: α-Di-μ-chlorotrichloro-bis-(thionylchloride)dititanium(iv)
• Formula: Cl12 O2 S2 Ti2
• Calculated formula: Cl12 O2 S2 Ti2
• SMILES: [O](=S(Cl)Cl)[Ti]1([Cl][Ti]([O]=S(Cl)Cl)([Cl]1)(Cl)(Cl)Cl)(Cl)(Cl)Cl
• Title of publication: Labile adducts of TiCl4 with thionyl chloride structurally characterized at low temperature: a comparison with the zirconium and hafnium analogues, [MCl4(SOCl2)]2
• Authors of publication: Calderazzo, Fausto; D'Attoma, Michele; Marchetti, Fabio; Pampaloni, Guido; Troyanov, Sergei I.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 14
• Pages of publication: 2275
• a: 6.442 ± 0.003 Å
• b: 21.148 ± 0.008 Å
• c: 7.065 ± 0.003 Å
• α: 90°
• β: 114.63 ± 0.04°
• γ: 90°
• Cell volume: 874.9 ± 0.7 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.1236
• Weighted residual factors for significantly intense reflections: 0.0883
• Goodness-of-fit parameter for all reflections: 1.12
• Goodness-of-fit parameter for significantly intense reflections: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No