Information card for entry 1572920

Structure parameters

• Formula: C38 H21 N2 P S2
• Calculated formula: C38 H21 N2 P S2
• SMILES: s1c2c3c(cccc3)c3c4n(P(=S)(n5c6c(c24)c1c1c(cccc1)c6c1c5cccc1)c1ccccc1)c1ccccc31
• 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: 20.9037 ± 0.0014 Å
• b: 14.1564 ± 0.0009 Å
• c: 21.8058 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6452.8 ± 0.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No