Information card for entry 4132974

Structure parameters

• Formula: C44.81 H30.81 Cl5.44 N O5
• Calculated formula: C44.8126 H30.8126 Cl5.4378 N O5
• 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: 15.8387 ± 0.0008 Å
• b: 24.154 ± 0.0012 Å
• c: 10.684 ± 0.0005 Å
• α: 90°
• β: 102.962 ± 0.002°
• γ: 90°
• Cell volume: 3983.2 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No