Information card for entry 4323220

Structure parameters

• Chemical name: [1,4-Di(hydroxymethyl)benzene-2,3-dithiolato]bis(cyclopentadienyl) titanium(IV)
• Formula: C18 H18 O2 S2 Ti
• Calculated formula: C18 H16 O2 S2 Ti
• SMILES: [Ti]123456789(Sc%10c(ccc(c%10S1)CO)CO)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Coordination Chemistry of N-Alkylbenzamide-2,3-dithiolates as an Approach to Poly(dithiolate) Ligands: 1,4-Bis[(2,3-dimercaptobenzamido)methyl]benzene and Its Chelate Complex with the (C5H5)Ti Fragment
• Authors of publication: Wolfram W. Seidel; F. Ekkehardt Hahn; Thomas Lügger
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 6587 - 6596
• a: 10.1778 ± 0.0011 Å
• b: 11.5806 ± 0.0014 Å
• c: 22.967 ± 0.003 Å
• α: 96.42 ± 0.01°
• β: 101.74 ± 0.01°
• γ: 108.82 ± 0.01°
• Cell volume: 2462.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections: 0.1451
• Weighted residual factors for significantly intense reflections: 0.1327
• Goodness-of-fit parameter for all reflections: 1.082
• Goodness-of-fit parameter for significantly intense reflections: 1.122
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No