Information card for entry 4128733

Structure parameters

• Formula: C18 H28 F4 I N O2
• Calculated formula: C18 H28 F4 I N O2
• 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: 9.4008 ± 0.0014 Å
• b: 10.9112 ± 0.0016 Å
• c: 11.8382 ± 0.0018 Å
• α: 105.366 ± 0.005°
• β: 97.509 ± 0.006°
• γ: 110.255 ± 0.005°
• Cell volume: 1064.8 ± 0.3 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: 0.0562
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No