Information card for entry 7012402

Structure parameters

• Common name: (2,6-Mes2C6H3CS2)TiCl2(thf)2
• Formula: C37 H51 Cl2 O3 S2 Ti
• Calculated formula: C37 H51 Cl2 O3 S2 Ti
• SMILES: [Ti]1([S]=C(S1)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(Cl)(Cl)([O]1CCCC1)[O]1CCCC1.O(CC)CC
• Title of publication: Lithium, titanium and vanadium dithiocarboxylatesElectronic supplementary information (ESI) available: additional crystallographic details. See http://www.rsc.org/suppdata/dt/b2/b210691d/
• Authors of publication: Ives, Christina; Fillis, Elaine L.; Hagadorn, John R.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 4
• Pages of publication: 527
• a: 14.553 ± 0.006 Å
• b: 15.809 ± 0.006 Å
• c: 16.514 ± 0.005 Å
• α: 90°
• β: 102.35 ± 0.04°
• γ: 90°
• Cell volume: 3711 ± 2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• 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: 0.09
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No