Information card for entry 4128735

Structure parameters

• Formula: C48 H56 Cl6 N8 O6
• Calculated formula: C48 H56 Cl6 N8 O6
• 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: 10.2282 ± 0.0006 Å
• b: 12.5758 ± 0.0007 Å
• c: 19.9561 ± 0.0009 Å
• α: 90°
• β: 97.358 ± 0.002°
• γ: 90°
• Cell volume: 2545.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No