Information card for entry 4132968

Structure parameters

• Formula: C53 H37 Cl2 N O3 S2
• Calculated formula: C53 H37 Cl2 N O3 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: 11.3616 ± 0.0011 Å
• b: 11.9741 ± 0.0011 Å
• c: 16.8141 ± 0.0015 Å
• α: 110.535 ± 0.003°
• β: 97.936 ± 0.003°
• γ: 94.658 ± 0.003°
• Cell volume: 2100.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No