Information card for entry 4132970

Structure parameters

• Formula: C53 H33 N O3 S2
• Calculated formula: C53 H33 N O3 S2
• SMILES: S(c1c(N2C(=O)[C@@H]3[C@]4(C(=O)[C@@]([C@@H]3C2=O)(c2c4c3cccc4ccc5cccc2c5c34)c2ccccc2)c2ccccc2)c(Sc2ccccc2)ccc1)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: 11.0741 ± 0.0008 Å
• b: 18.618 ± 0.0011 Å
• c: 19.0103 ± 0.0013 Å
• α: 90°
• β: 94.754 ± 0.002°
• γ: 90°
• Cell volume: 3906 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No