Information card for entry 1571920

Structure parameters

• Formula: C46.5 H30.5 Cl1.5 N4 O
• Calculated formula: C46.5 H30.5 Cl1.5 N4 O
• SMILES: ClC(Cl)Cl.O1c2c3c4c5c6c(cc(C(C)(C)C)cc6c6ncnc7c6c5c5c6c7ncnc6c6c7c5c4c4c1cccc4c7cc(C(C)(C)C)c6)c3ccc2
• Title of publication: Multi-heteroatom doped nanographenes: enhancing photosensitization capacity by forming an electron donor-acceptor architecture.
• Authors of publication: Li, Ranran; Ma, Bin; Li, Meng; Wang, Dan; Liu, Peng; An, Peng
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 29
• Pages of publication: 11408 - 11417
• a: 14.901 ± 0.0004 Å
• b: 14.901 ± 0.0004 Å
• c: 64.976 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14427.3 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.1378
• Residual factor for significantly intense reflections: 0.1089
• Weighted residual factors for significantly intense reflections: 0.2827
• Weighted residual factors for all reflections included in the refinement: 0.306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No