Information card for entry 1573006

Structure parameters

• Formula: C42 H30 Cl4 N2
• Calculated formula: C42 H30 Cl4 N2
• SMILES: ClCCl.ClCCl.n12c3c(c4c5n(c6c(c5cc5c4cccc5)cccc6)Cc4c(C2)cccc4)c2ccccc2cc3c2c1cccc2
• Title of publication: Enhanced chiroptical activity for narrow deep-blue emission in axial chiral frameworks <i>via</i> three-dimensional interlocking.
• Authors of publication: Mo, Xuechao; Chen, Guohao; Li, Yulan; Xiao, Biao; Chen, Xuefeng; Yin, Xiaojun; Yang, Chuluo
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 42
• Pages of publication: 17663 - 17670
• a: 7.8096 ± 0.0002 Å
• b: 11.2175 ± 0.0003 Å
• c: 38.8558 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3403.93 ± 0.15 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No