Information card for entry 7232493

Structure parameters

• Chemical name: F5BAI-PyrFur2
• Formula: C21 H9 F5 I N O2
• Calculated formula: C21 H9 F5 I N O2
• Title of publication: Probing non-covalent interactions driving molecular assembly in organo-electronic building blocks
• Authors of publication: Johnson, Sarah N.; Ellington, Thomas L.; Ngo, Duong T.; Nevarez, Jorge L.; Sparks, Nicholas; Rheingold, Arnold L.; Watkins, Davita L.; Tschumper, Gregory S.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 20
• Pages of publication: 3151
• a: 8.698 ± 0.0015 Å
• b: 10.4998 ± 0.0015 Å
• c: 12.215 ± 0.002 Å
• α: 86.922 ± 0.007°
• β: 70.756 ± 0.006°
• γ: 68.527 ± 0.004°
• Cell volume: 977.3 ± 0.3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0407
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No