Information card for entry 2017409

Structure parameters

• Chemical name: dichlorido{2,2'-[cyclohexane-1,2-diylbis(sulfanediyl)]diphenolato}titanium(IV)
• Formula: C18 H18 Cl2 O2 S2 Ti
• Calculated formula: C18 H18 Cl2 O2 S2 Ti
• SMILES: [Ti]123(Cl)(Cl)[S](c4c(O2)cccc4)[C@H]2[C@H]([S]1c1c(O3)cccc1)CCCC2.[Ti]123(Cl)(Cl)[S](c4c(O2)cccc4)[C@@H]2[C@@H]([S]1c1c(O3)cccc1)CCCC2
• Title of publication: Titanium complexes with sulfur-linked bis(phenolate) ligands
• Authors of publication: Dols, Thomas S.; Spaniol, Thomas P.; Okuda, Jun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: m443 - m446
• a: 9.4627 ± 0.0007 Å
• b: 16.8985 ± 0.0004 Å
• c: 12.081 ± 0.0011 Å
• α: 90°
• β: 104.195 ± 0.006°
• γ: 90°
• Cell volume: 1872.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes