Information card for entry 1543207

Structure parameters

• Formula: C13 H32 N3 O4 S
• Calculated formula: C13 H32 N3 O4 S
• Title of publication: Six-membered-ring photocyclization in phenyl-substituted p-phenylenevinylene derivatives: a potential factor of instability in conjugated polymers
• Authors of publication: Liu, Linlin; Gao, Hongcheng; Li, Yupeng; Hanif, Muddasir; Li, Chuan; Gao, Yu; Yang, Bing; Xie, Zengqi; Ma, Yuguang
• Journal of publication: Polym. Chem.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 21
• Pages of publication: 3496
• a: 15.4997 ± 0.0003 Å
• b: 7.5991 ± 0.0002 Å
• c: 16.524 ± 0.0005 Å
• α: 90°
• β: 110.066 ± 0.002°
• γ: 90°
• Cell volume: 1828.12 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1031
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No