Information card for entry 7222272

Structure parameters

• Common name: Pyr-T_IPFB
• Formula: C15 H7 F5 I N S
• Calculated formula: C15 H7 F5 I N S
• Title of publication: Synergistic Effects of Halogen Bond and π-π Interactions in Thiophene-based Building Blocks
• Authors of publication: Wilson, Jamey; Williams, Jon; Petkovsek, Chesney; Reves, Peyton; Jurss, Jonah W.; Hammer, Nathan I.; Tschumper, Gregory S.; Watkins, Davita
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.7694 ± 0.0005 Å
• b: 7.5097 ± 0.0004 Å
• c: 22.9574 ± 0.0013 Å
• α: 90°
• β: 91.757 ± 0.003°
• γ: 90°
• Cell volume: 1511.16 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.95 K
• Number of distinct elements: 6
• 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: 0.0171
• Residual factor for significantly intense reflections: 0.0158
• Weighted residual factors for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections included in the refinement: 0.0377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No