Information card for entry 4132973

Structure parameters

• Formula: C53 H33 N O5
• Calculated formula: C53 H33 N O5
• SMILES: O=C1[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2cccc3ccc4cccc1c4c23)c1ccccc1)c1c(Oc2ccccc2)cccc1Oc1ccccc1)c1ccccc1
• Title of publication: Tipping the Balance between S-π and O-π Interactions.
• Authors of publication: Hwang, Jungwun; Li, Ping; Smith, Mark D.; Warden, Constance E.; Sirianni, Dominic A.; Vik, Erik C.; Maier, Josef M.; Yehl, Christopher J.; Sherrill, C. David; Shimizu, Ken D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 41
• Pages of publication: 13301 - 13307
• a: 10.8932 ± 0.0006 Å
• b: 11.5571 ± 0.0006 Å
• c: 17.0474 ± 0.0009 Å
• α: 78.371 ± 0.001°
• β: 72.486 ± 0.001°
• γ: 63.695 ± 0.001°
• Cell volume: 1828.89 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No