Information card for entry 4321767

Structure parameters

• Formula: C12 H16 F3 N O S
• Calculated formula: C12 H16 F3 N O S
• Title of publication: Facile Synthesis and Structure of Heavy Alkali Metal Thiocarboxylates: Structural Comparison with the Selenium and Tellurium Isologues
• Authors of publication: Osamu Niyomura; Shinzi Kato; Takahiro Kanda
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 507 - 518
• a: 11.983 ± 0.002 Å
• b: 9.064 ± 0.002 Å
• c: 12.882 ± 0.002 Å
• α: 90°
• β: 95.53 ± 0.01°
• γ: 90°
• Cell volume: 1392.7 ± 0.4 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.865
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No