Information card for entry 1519715

Structure parameters

• Formula: C42 H29 N O4
• Calculated formula: C42 H29 N O4
• SMILES: O1[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2cccc1)c1ccccc1)c1c(Oc2ccc(cc2)c2ccccc2)cccc1)c1ccccc1
• 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: 8.0214 ± 0.0014 Å
• b: 18.267 ± 0.003 Å
• c: 21.084 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3089.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections included in the refinement: 0.0403
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No