Information card for entry 1572919

Structure parameters

• Formula: C62 H39 N4 O P S
• Calculated formula: C62 H39 N4 O P S
• SMILES: s1c2c3c4c5n(c6c(ccc(N(c7ccccc7)c7ccccc7)c6)c14)c1c(c5P(=O)(c4c3n(c3c4cccc3)c3c2ccc(N(c2ccccc2)c2ccccc2)c3)c2ccccc2)cccc1
• Title of publication: Non-innocent P-centers in nonbenzenoid polycyclic aromatic molecules with tunable structures and properties.
• Authors of publication: Li, Can; Zhou, Wei; Liu, Zhaoxin; Gao, Rong; Mi, Qixi; Ning, Zhijun; Ren, Yi
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 44
• Pages of publication: 18608 - 18616
• a: 13.6771 ± 0.0008 Å
• b: 14.4294 ± 0.0009 Å
• c: 14.6848 ± 0.0009 Å
• α: 60.57°
• β: 84.003 ± 0.002°
• γ: 77.723 ± 0.002°
• Cell volume: 2466.4 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1898
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No