Information card for entry 4131677

Structure parameters

• Formula: C11 H7 Cl F N O S
• Calculated formula: C11 H7 Cl F N O S
• SMILES: Clc1sc(N(C=O)c2ccc(F)cc2)cc1
• Title of publication: The Origin of Chalcogen-Bonding Interactions.
• Authors of publication: Pascoe, Dominic J.; Ling, Kenneth B.; Cockroft, Scott L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 42
• Pages of publication: 15160 - 15167
• a: 12.0608 ± 0.0006 Å
• b: 12.0783 ± 0.0006 Å
• c: 7.3327 ± 0.0005 Å
• α: 90°
• β: 93.252 ± 0.005°
• γ: 90°
• Cell volume: 1066.46 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No