Information card for entry 4127960

Structure parameters

• Formula: C46 H44 N2 O4
• Calculated formula: C46 H44 N2 O4
• SMILES: O=C([O-])C(c1ccccc1)(c1ccccc1)c1ccccc1.OC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.[NH+]12CCN(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: 8.7804 ± 0.0004 Å
• b: 9.4799 ± 0.0004 Å
• c: 21.6599 ± 0.001 Å
• α: 91.253 ± 0.002°
• β: 100.354 ± 0.002°
• γ: 100.068 ± 0.002°
• Cell volume: 1743.6 ± 0.14 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: 0.0423
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No