Information card for entry 1571449

Structure parameters

• Formula: C18 H16 Br2 N2 O3
• Calculated formula: C18 H16 Br2 N2 O3
• SMILES: c1(ccc(C(c2cc(c(c(c2)OC)OC)OC)=c2ccc(n2)Br)[nH]1)Br
• Title of publication: Norcorroles as antiaromatic π-electronic systems that form dimension-controlled assemblies.
• Authors of publication: Ishikawa, Soh; Yamasumi, Kazuhisa; Sugiura, Shinya; Sato, Shunsuke; Watanabe, Go; Koo, Yun Hee; Seki, Shu; Bando, Yuya; Haketa, Yohei; Shinokubo, Hiroshi; Maeda, Hiromitsu
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 20
• Pages of publication: 7603 - 7609
• a: 8.3326 ± 0.0002 Å
• b: 12.8054 ± 0.0003 Å
• c: 32.7329 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3492.67 ± 0.14 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0505
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.81032 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No