Information card for entry 7131042

Structure parameters

• Formula: C57 H48 Cl6
• Calculated formula: C57 H48 Cl6
• Title of publication: Inherently chiral belt-shaped conjugated macrocycles with strong fluorescence and circularly polarized luminescence.
• Authors of publication: Du, Xu-Sheng; Han, Xiao-Ni; Han, Ying; Chen, Chuan-Feng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 59
• Journal issue: 2
• Pages of publication: 227 - 230
• a: 13.6999 ± 0.0002 Å
• b: 27.5753 ± 0.0004 Å
• c: 14.7599 ± 0.0002 Å
• α: 90°
• β: 117.155 ± 0.002°
• γ: 90°
• Cell volume: 4961.37 ± 0.15 ų
• Cell temperature: 169.99 ± 0.11 K
• Ambient diffraction temperature: 169.99 ± 0.11 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1564
• Residual factor for significantly intense reflections: 0.151
• Weighted residual factors for significantly intense reflections: 0.43
• Weighted residual factors for all reflections included in the refinement: 0.4451
• Goodness-of-fit parameter for all reflections included in the refinement: 2.244
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No