Information card for entry 1572921

Structure parameters

• Formula: C66 H47 N4 O2 P S
• Calculated formula: C66 H47 N4 O2 P S
• SMILES: s1c2c3c4n(P(=O)(n5c6c3c1c1ccc(N(c3ccccc3)c3ccccc3)cc1c6c1c5cccc1)c1ccccc1)c1c(c4c3cc(N(c4ccccc4)c4ccccc4)ccc23)cccc1.O1CCCC1
• 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: 11.486 ± 0.0003 Å
• b: 14.0112 ± 0.0004 Å
• c: 15.5461 ± 0.0005 Å
• α: 79.869 ± 0.001°
• β: 84.017 ± 0.001°
• γ: 87.229 ± 0.001°
• Cell volume: 2448.3 ± 0.12 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: 0.0739
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1918
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No