Information card for entry 4323221

Structure parameters

• Chemical name: Tetramethylammonium[{benzol-1,4-bis(methyl-N,N'-benzamid-2,3- dithiolato)}(cyclopentadienyl)titanium(IV)]
• Formula: C32 H35 Cl2 N3 O2 S4 Ti
• Calculated formula: C32 H35 Cl2 N3 O2 S4 Ti
• SMILES: [Ti]1234567(Sc8c(S1)cccc8C(=O)NCc1ccc(cc1)CNC(=O)c1c(S3)c(S2)ccc1)[cH]1[cH]4[cH]5[cH]6[cH]71.ClCCl.[N+](C)(C)(C)C
• 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: 11.579 ± 0.004 Å
• b: 12.21 ± 0.004 Å
• c: 14.016 ± 0.004 Å
• α: 112.28 ± 0.02°
• β: 94.46 ± 0.03°
• γ: 104.22 ± 0.03°
• Cell volume: 1744.9 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1062
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections: 0.156
• Weighted residual factors for significantly intense reflections: 0.1284
• Goodness-of-fit parameter for all reflections: 1.047
• Goodness-of-fit parameter for significantly intense reflections: 1.149
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No