Information card for entry 1573007

Structure parameters

• Formula: C42 H30 Cl4 N2
• Calculated formula: C42 H30 Cl4 N2
• SMILES: ClCCl.ClCCl.n12c3ccccc3c3c1c(c1c(c3)cccc1)c1c3ccccc3cc3c1n(c1c3cccc1)Cc1ccccc1C2
• 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: 7.8033 ± 0.0008 Å
• b: 11.2205 ± 0.0012 Å
• c: 38.855 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3402 ± 0.6 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: 0.0748
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No