Information card for entry 4314099

Structure parameters

• Formula: C15 H22 P S Ti
• Calculated formula: C15 H22 P S Ti
• SMILES: [Ti]123456789(SCCC[P]1(C)C)([cH]1[cH]5[cH]4[cH]3[cH]21)[cH]1[cH]9[cH]8[cH]7[cH]61
• Title of publication: Syntheses and Characterization of Titanium(IV) and Titanium(III) Complexes with (2-Dimethylphosphino)ethane-1-thiolate and (3-Dimethylphosphino)propane-1-thiolate as Ligands
• Authors of publication: Kazutaka Matsuzaki; Hiroyuki Kawaguchi; Peter Voth; Kyoko Noda; Sumitaka Itoh; Hideo D. Takagi; Kazuo Kashiwabara; Kazuyuki Tatsumi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5320 - 5329
• a: 15.692 ± 0.006 Å
• b: 13.804 ± 0.004 Å
• c: 16.223 ± 0.005 Å
• α: 90°
• β: 117.92 ± 0.02°
• γ: 90°
• Cell volume: 3105.1 ± 1.9 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.0498
• Goodness-of-fit parameter for all reflections included in the refinement: 2.093
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No