Information card for entry 7027575

Structure parameters

• Chemical name: Di-μ-chlorotrichloro-bis-(thionyl chloride)dihafnium(iv)
• Formula: Cl12 Hf2 O2 S2
• Calculated formula: Cl12 Hf2 O2 S2
• SMILES: [Hf]1(Cl)(Cl)(Cl)([O]=S(Cl)Cl)[Cl][Hf]([O]=S(Cl)Cl)([Cl]1)(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: 6.6876 ± 0.0005 Å
• b: 21.581 ± 0.004 Å
• c: 7.2813 ± 0.0004 Å
• α: 90°
• β: 114.654 ± 0.005°
• γ: 90°
• Cell volume: 955.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0648
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No