Information card for entry 7130193

Structure parameters

• Formula: C105 H87 Cl0 Co2 N7 O5
• Calculated formula: C105 H87 Co2 N7 O5
• SMILES: c12ccccc1c1c(cccc1)n2c1c2c3c4c(c1)c1c5c(c4cc(c3C(=O)N(C2=O)C(CC)CC)n2c3c(c4c2cccc4)cccc3)cc(c2c5c(c(c1)n1c3c(c4c1cccc4)cccc3)C(=O)N(C2=O)C(CC)CC)n1c2c(c3c1cccc3)cccc2.C(=O)N(C)C.[Co]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.[Co]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: A persistent radical anion derived from a propeller-shaped perylene bisimide-carbazole pentad
• Authors of publication: Wang, Zhaolong; Gou, Xinyu; Wang, Gang; Chang, Xingmao; Liu, Ke; Liu, Taihong; He, Gang; Fang, Yu
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 18.044 ± 0.01 Å
• b: 32.231 ± 0.019 Å
• c: 16.8 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9770 ± 9 ų
• Cell temperature: 235 ± 2 K
• Ambient diffraction temperature: 235 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2599
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.2116
• Weighted residual factors for all reflections included in the refinement: 0.2967
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No