Information card for entry 7131041

Structure parameters

• Formula: C63 H60 Cl6
• Calculated formula: C63 H60 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: 12.9068 ± 0.0003 Å
• b: 14.7144 ± 0.0003 Å
• c: 16.166 ± 0.0004 Å
• α: 71.467 ± 0.002°
• β: 69.769 ± 0.002°
• γ: 79.6845 ± 0.0019°
• Cell volume: 2723.11 ± 0.12 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.1003
• Weighted residual factors for significantly intense reflections: 0.3483
• Weighted residual factors for all reflections included in the refinement: 0.3549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.722
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No