Information card for entry 4128734

Structure parameters

• Formula: C19 H29 Br F4 N O4
• Calculated formula: C19 H29 Br F4 N O4
• Title of publication: Anion-π Complexes of Halides with p-Benzoquinones: Structures, Thermodynamics, and Criteria of Charge Transfer to Electron Transfer Transition.
• Authors of publication: Kepler, Slade; Zeller, Matthias; Rosokha, Sergiy V.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 23
• Pages of publication: 9338 - 9348
• a: 9.41 ± 0.0004 Å
• b: 9.4831 ± 0.0004 Å
• c: 12.9042 ± 0.0005 Å
• α: 97.931 ± 0.002°
• β: 90.411 ± 0.002°
• γ: 97.764 ± 0.002°
• Cell volume: 1129.66 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0615
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No