Information card for entry 1519716

Structure parameters

• Formula: C54 H36 N O4
• Calculated formula: C54 H36 N O4
• SMILES: O=C1[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2ccccc2c2ccccc12)c1ccccc1)c1c(Oc2ccc(cc2)c2ccccc2)cccc1)c1ccccc1.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: 9.7344 ± 0.0015 Å
• b: 12.477 ± 0.002 Å
• c: 16.268 ± 0.003 Å
• α: 91.644 ± 0.003°
• β: 99.097 ± 0.003°
• γ: 94.093 ± 0.003°
• Cell volume: 1944.4 ± 0.6 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: 0.0503
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No