Information card for entry 7243065

Structure parameters

• Formula: C16 H11 N O4
• Calculated formula: C16 H11 N O4
• SMILES: Oc1c(c2c(oc3[nH]c4c(c23)cccc4)cc1)C(=O)OC
• Title of publication: Bimetallic copper/cobalt-cocatalyzed double aerobic phenol oxidation/cyclization toward π-extended benzofuro[2,3-b]indoles as electron donors for electroluminescence
• Authors of publication: Bashir, Muhammad Adnan; Zhang, Yulong; Yu, Huaibin; Wang, Bofei; Zhao, Weining; Zhong, Fangrui
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 14
• Pages of publication: 5031 - 5036
• a: 18.517 ± 0.0002 Å
• b: 6.9182 ± 0.0001 Å
• c: 38.2895 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4905.05 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.039
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No