Information card for entry 1569182

Structure parameters

• Formula: C100 H84 Cl6 O6
• Calculated formula: C100 H84 Cl6 O6
• SMILES: c1(OCCCC)c2cc3ccc4c5c3cc2c2c(c1OCCCC)cc1ccc3cc6c(c7cc8ccc9cc%10c(OCCCC)c(c%11cc%12ccc%13cc%14c(c(c4)c(c5)c(=O)c%14cc%13c%12cc%11c%10cc9c8cc7c(=O)c6cc3c1c2)c1c(cc(cc1C)C)C)OCCCC)c1c(cc(cc1C)C)C.ClC(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: From closed-shell edge-extended kekulenes to open-shell carbonylated cycloarene diradicaloid.
• Authors of publication: Chang, Dongdong; Zhu, Jiangyu; Sun, Yutao; Chi, Kai; Qiao, Yanjun; Wang, Teng; Zhao, Yan; Liu, Yunqi; Lu, Xuefeng
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 22
• Pages of publication: 6087 - 6094
• a: 10.2129 ± 0.0003 Å
• b: 14.2075 ± 0.0004 Å
• c: 16.4062 ± 0.0004 Å
• α: 64.469 ± 0.002°
• β: 74.622 ± 0.002°
• γ: 69.798 ± 0.002°
• Cell volume: 1996.82 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1188
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.2098
• Weighted residual factors for all reflections included in the refinement: 0.2472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No