Information card for entry 7126277

Structure parameters

• Formula: C44 H43 N2 O12 S2
• Calculated formula: C44 H43 N2 O12 S2
• Title of publication: A donor-acceptor type macrocycle: toward photolyzable self-assembly.
• Authors of publication: Tian, Tian; Qian, Tingjuan; Jiang, Tingting; Deng, Yakui; Li, Xiaopei; Yuan, Wei; Chen, Yulan; Wang, Yi-Xuan; Hu, Wenping
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 28
• Pages of publication: 3939 - 3942
• a: 9.2048 ± 0.0004 Å
• b: 15.0598 ± 0.0006 Å
• c: 16.5389 ± 0.0007 Å
• α: 116.533 ± 0.004°
• β: 90.512 ± 0.004°
• γ: 99.24 ± 0.003°
• Cell volume: 2016.11 ± 0.17 ų
• Cell temperature: 159.99 ± 0.1 K
• Ambient diffraction temperature: 159.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1406
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No