Information card for entry 4323131

Structure parameters

• Formula: C12 H18 N6 S4 Ti
• Calculated formula: C15.549 H22.056 N6 S4 Ti
• Title of publication: A Polymeric Binary Titanium(IV) Sulfide and Its Conversion to Molecular Lewis Base Adducts
• Authors of publication: Atul K. Verma; Jun-Hong Chou; Thomas B. Rauchfuss
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 5960 - 5963
• a: 8.9205 ± 0.0001 Å
• b: 10.1979 ± 0.0002 Å
• c: 23.447 ± 0.0006 Å
• α: 90°
• β: 96.265 ± 0.002°
• γ: 90°
• Cell volume: 2120.24 ± 0.07 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• 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: 0.092
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections: 0.1083
• Weighted residual factors for significantly intense reflections: 0.0897
• Goodness-of-fit parameter for all reflections: 1.034
• Goodness-of-fit parameter for significantly intense reflections: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No