Information card for entry 7235028

Structure parameters

• Formula: C56 H45 Cl2 N3 O2 S
• Calculated formula: C56 H42 Cl2 N3 O2 S
• Title of publication: Mechanochromic asymmetric sulfone derivatives for use in efficient blue organic light-emitting diodes
• Authors of publication: Guang Li; Juewen Zhao; Dan Zhang; Zhichun Shi; Zelin Zhu; Huanquan Song; Jieji Zhu; Silu Tao; Feng Lu; Qingxiao Tong
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 8787 - 8794
• a: 10.1994 ± 0.0003 Å
• b: 10.2834 ± 0.0004 Å
• c: 23.9507 ± 0.0008 Å
• α: 84.458 ± 0.003°
• β: 79.792 ± 0.003°
• γ: 72.903 ± 0.003°
• Cell volume: 2360.4 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.123
• Residual factor for significantly intense reflections: 0.0995
• Weighted residual factors for significantly intense reflections: 0.2945
• Weighted residual factors for all reflections included in the refinement: 0.3217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No