Information card for entry 1573009

Structure parameters

• Formula: C75 H48 Cl2 N4
• Calculated formula: C75 H48 Cl2 N4
• SMILES: n12Cc3cc4c(cc3Cn3c5c(c6ccccc6cc5c5c3cccc5)c3c1c(c1c2cccc1)cc1c3cccc1)Cn1c2c(c3c1c(c1c5n(C4)c4c(c5cc5c1cccc5)cccc4)c1c(c3)cccc1)cccc2.ClCCl
• 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: 14.082 ± 0.002 Å
• b: 16.518 ± 0.002 Å
• c: 26.742 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6220.4 ± 1.5 ų
• Cell temperature: 294.3 K
• Ambient diffraction temperature: 294.3 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: 0.2236
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.2455
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No