Information card for entry 2108053

Structure parameters

• Formula: C14 H13 F4 I O2 S2
• Calculated formula: C14 H13 F4 I O2 S2
• Title of publication: Crystallographic insights into the structural aspects of thioctic acid based halogen-bond donor for the functionalization of gold nanoparticles
• Authors of publication: Sanjeeva, Kavitha Buntara; Tirotta, Ilaria; Kumar, Vijith; Bombelli, Francesca Baldelli; Terraneo, Giancarlo; Metrangolo, Pierangelo
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 240 - 246
• a: 5.1915 ± 0.0007 Å
• b: 11.1729 ± 0.0014 Å
• c: 15.037 ± 0.002 Å
• α: 105.837 ± 0.006°
• β: 90.773 ± 0.006°
• γ: 100.81 ± 0.005°
• Cell volume: 822.28 ± 0.19 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes