Information card for entry 4322989

Structure parameters

• Formula: C11 H9 F5 N2 S
• Calculated formula: C11 H9 F5 N2 S
• SMILES: [S-]c1c(F)c(F)c(F)c(F)c1F.[NH4+].n1ccccc1
• Title of publication: Syntheses and Structure Determinations of Calcium Thiolates
• Authors of publication: Scott Chadwick; Ulrich Englich; Bruce Noll; Karin Ruhlandt-Senge
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 4718 - 4725
• a: 6.123 ± 0.0004 Å
• b: 28.543 ± 0.002 Å
• c: 7.2894 ± 0.0005 Å
• α: 90°
• β: 94.261 ± 0.002°
• γ: 90°
• Cell volume: 1270.44 ± 0.15 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.1186
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections: 0.1215
• Weighted residual factors for significantly intense reflections: 0.0986
• Goodness-of-fit parameter for all reflections: 1.065
• Goodness-of-fit parameter for significantly intense reflections: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No