Information card for entry 4132969

Structure parameters

• Formula: C44 H33 N O4 S2
• Calculated formula: C44 H33 N O4 S2
• 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: 11.3098 ± 0.001 Å
• b: 18.9055 ± 0.0013 Å
• c: 19.3753 ± 0.0015 Å
• α: 90°
• β: 100.184 ± 0.003°
• γ: 90°
• Cell volume: 4077.5 ± 0.6 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: 0.0681
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No