Information card for entry 4133328

Structure parameters

• Formula: C31.5 H32.08 N O4.54 S2
• Calculated formula: C31.5 H32.0751 N O4.53755 S2
• Title of publication: Mechanochemical Regulation of a Photochemical Reaction.
• Authors of publication: Hu, Xiaoran; McFadden, Molly E.; Barber, Ross W.; Robb, Maxwell J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 43
• Pages of publication: 14073 - 14077
• a: 19.007 ± 0.005 Å
• b: 10.872 ± 0.004 Å
• c: 27.409 ± 0.008 Å
• α: 90°
• β: 102.88 ± 0.02°
• γ: 90°
• Cell volume: 5521 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0527
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No