Information card for entry 2108054

Structure parameters

• Formula: C40 H36 F8 I2 N2 O4 S4
• Calculated formula: C40 H36 F8 I2 N2 O4 S4
• SMILES: Ic1c(F)c(F)c(OC(=O)CCCC[C@@H]2SSCC2)c(F)c1F.Ic1c(F)c(F)c(OC(=O)CCCC[C@H]2SSCC2)c(F)c1F.n1ccc(cc1)/C=C/c1ccncc1
• 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: 7.7856 ± 0.001 Å
• b: 10.1191 ± 0.0012 Å
• c: 14.647 ± 0.002 Å
• α: 91.391 ± 0.01°
• β: 101.045 ± 0.009°
• γ: 110.18 ± 0.008°
• Cell volume: 1057.9 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes