Information card for entry 1572918

Structure parameters

• Chemical name: ThBz-CPC-Ox
• Formula: C38 H21 N2 O P S
• Calculated formula: C38 H21 N2 O P S
• SMILES: s1c2c3c(n4c5c(c6P(=O)(c7ccccc7)c7c8n(c9c7cccc9)c7c(c1c8c2c46)cccc7)cccc5)cccc3
• 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: 8.0774 ± 0.0002 Å
• b: 18.4805 ± 0.0005 Å
• c: 17.7635 ± 0.0005 Å
• α: 90°
• β: 99.271 ± 0.001°
• γ: 90°
• Cell volume: 2617 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No