Information card for entry 4128732

Structure parameters

• Formula: C32 H60 Br2 Cl4 F4 N2 O2
• Calculated formula: C32 H60 Br2 Cl4 F4 N2 O2
• SMILES: C1(=O)C(=C(C(=O)C(=C1F)F)F)F.C([N+](CCC)(CCC)CCC)CC.[Br-].C(Cl)Cl.C(CC)[N+](CCC)(CCC)CCC.[Br-].C(Cl)Cl
• 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: 8.6884 ± 0.0008 Å
• b: 9.4552 ± 0.0008 Å
• c: 14.6981 ± 0.0012 Å
• α: 92.465 ± 0.003°
• β: 104.135 ± 0.003°
• γ: 112.842 ± 0.003°
• Cell volume: 1066.17 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1064
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No