Information card for entry 1557230

Structure parameters

• Formula: C89 H22 F40 N8 O3
• Calculated formula: C89 H22 F40 N8 O3
• SMILES: Fc1c(C(=O)c2[nH]c(cc2)C(=c2nc(cc2)C(=c2[nH]c(cc2)=C(C2=NC3(OC)C(=C2)c2c([nH]c(c2)C(=O)c2c(F)c(F)c(F)c(F)c2F)C(=c2[nH]c(=C(c4nc(=C(c5[nH]c3cc5)c3c(F)c(F)c(F)c(F)c3F)cc4)c3c(F)c(F)c(F)c(F)c3F)cc2)c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F
• Title of publication: Tripyrrin-armed isosmaragdyrins: synthesis, heterodinuclear coordination, and protonation-triggered helical inversion
• Authors of publication: Li, Chengjie; Zhang, Kai; Ishida, Masatoshi; Li, Qizhao; Shimomura, Keito; Baryshnikov, Glib; Li, Xin; Savage, Mathew; Wu, Xin-Yan; Yang, Sihai; Furuta, Hiroyuki; Xie, Yongshu
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 2790 - 2795
• a: 11.6188 ± 0.0016 Å
• b: 14.403 ± 0.0011 Å
• c: 26.7956 ± 0.0017 Å
• α: 82.937 ± 0.006°
• β: 77.65 ± 0.008°
• γ: 70.954 ± 0.009°
• Cell volume: 4133.7 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2486
• Residual factor for significantly intense reflections: 0.1453
• Weighted residual factors for significantly intense reflections: 0.2787
• Weighted residual factors for all reflections included in the refinement: 0.3435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No