Information card for entry 7010874

Structure parameters

• Formula: C16 H37 N S3 Ti
• Calculated formula: C16 H37 N S3 Ti
• SMILES: [Ti](SC(C)(C)C)(SC(C)(C)C)(SC(C)(C)C)N(CC)CC
• Title of publication: Thiolate derivatives of titanium(iv) and tantalum(v) as precursors to metal sulfides
• Authors of publication: Carmalt, Claire J.; Dinnage, Christopher W.; Parkin, Ivan P.; White, Andrew J. P.; Williams, David J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 18
• Pages of publication: 2554
• a: 10.1445 ± 0.0008 Å
• b: 15.861 ± 0.004 Å
• c: 28.332 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4558.7 ± 1.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1062
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections: 0.1979
• Weighted residual factors for significantly intense reflections: 0.1368
• Goodness-of-fit parameter for all reflections: 1.039
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No