Information card for entry 4132971

Structure parameters

• Formula: C33 H23 N O2 S
• Calculated formula: C33 H23 N O2 S
• SMILES: S(c1c(N2C(=O)[C@H]3C4c5c(cc6ccccc6c5)C(c5c4cc4ccccc4c5)[C@H]3C2=O)cccc1)C
• 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: 36.371 ± 0.003 Å
• b: 36.371 ± 0.003 Å
• c: 9.5002 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10883.6 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No