Information card for entry 7248119

Structure parameters

• Formula: C52 H38 O6
• Calculated formula: C52 H38 O6
• SMILES: O=C1c2cc3C(c4c(C(c3cc2C(=O)c2c1cccc2)=C(c1ccc(OC)cc1)c1ccc(OC)cc1)cccc4)=C(c1ccc(OC)cc1)c1ccc(OC)cc1
• Title of publication: Electron-donating arene-substituted pentacenedione derivatives: a study of structural, electronic, and electrochemical properties
• Authors of publication: Younes, Eyad A.; Hammad, Yamen J.; Salami, Fatemeh; Rasras, Anas J.; Al-Qawasmeh, Raed A.; Zhao, Yuming
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 5331 - 5339
• a: 7.3252 ± 0.0001 Å
• b: 22.6642 ± 0.0002 Å
• c: 23.2798 ± 0.0002 Å
• α: 90°
• β: 92.451 ± 0.001°
• γ: 90°
• Cell volume: 3861.37 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No