Information card for entry 1519714

Structure parameters

• Formula: C56 H33 D6 N O5
• Calculated formula: C56 H33 D6 N O5
• SMILES: O=C1[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2ccccc2c2ccccc12)c1ccccc1)c1c(Oc2cc3c4ccccc4ccc3cc2)cccc1)c1ccccc1.O=C(C([2H])([2H])[2H])C([2H])([2H])[2H]
• Title of publication: How important are dispersion interactions to the strength of aromatic stacking interactions in solution?
• Authors of publication: Hwang, Jungwun; Dial, Brent E.; Li, Ping; Kozik, Michael E.; Smith, Mark D.; Shimizu, Ken D.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 4358
• a: 12.741 ± 0.0012 Å
• b: 16.6787 ± 0.0016 Å
• c: 20.596 ± 0.002 Å
• α: 102.918 ± 0.002°
• β: 90.565 ± 0.002°
• γ: 106.517 ± 0.002°
• Cell volume: 4077.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1079
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No