Information card for entry 1569183

Structure parameters

• Formula: C100 H86 Cl6 O4
• Calculated formula: C98 H84 O4
• SMILES: c12cc3c4cc1c1cc5c(c(c6c(cc7c8cc9c%10c(cc%11c(c%10)c%10cc%12c(c(c%13c(cc%14c%15cc4c(c(c3OCCCC)OCCCC)cc%15ccc%14c%13)c%12)c3c(cc(cc3C)C)C)cc%10cc%11)c(c(c9cc8ccc7c6)OCCCC)OCCCC)c5)c3c(cc(cc3C)C)C)cc1cc2
• 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: 9.5464 ± 0.0008 Å
• b: 11.1446 ± 0.0007 Å
• c: 19.3904 ± 0.0008 Å
• α: 87.388 ± 0.004°
• β: 88.255 ± 0.006°
• γ: 79.15 ± 0.007°
• Cell volume: 2023.5 ± 0.2 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 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: 0.1176
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.2385
• Weighted residual factors for all reflections included in the refinement: 0.2818
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No