Information card for entry 4127959

Structure parameters

• Formula: C28 H26 N2 O4
• Calculated formula: C28 H26 N2 O4
• SMILES: [O-]C(=O)C12c3ccccc3C(c3ccccc13)(c1c2cccc1)C(=O)[O-].[NH+]12CC[NH+](CC1)CC2
• Title of publication: Thermally Activated Transient Dipoles and Rotational Dynamics of Hydrogen-Bonded and Charge-Transferred Diazabicyclo [2.2.2]Octane Molecular Rotors.
• Authors of publication: Jiang, Xing; Duan, Hai-Bao; Jellen, Marcus J.; Chen, Yu; Chung, Tim S.; Liang, Yong; Garcia-Garibay, Miguel A
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 42
• Pages of publication: 16802 - 16809
• a: 9.9133 ± 0.0007 Å
• b: 9.9284 ± 0.001 Å
• c: 13.9131 ± 0.001 Å
• α: 74.704 ± 0.005°
• β: 71.972 ± 0.003°
• γ: 60.445 ± 0.004°
• Cell volume: 1122.44 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No