Information card for entry 1557232

Structure parameters

• Formula: C89 H18 Cu F40 N8 Ni O3
• Calculated formula: C89 H18 Cu F40 N8 Ni O3
• SMILES: [Ni]123n4c(C(=O)c5c(F)c(F)c(F)c(F)c5F)ccc4C(=c4[n]1c(cc4)C(=c1n2c(cc1)=C(C1C=C2C([N]3=1)(OC)c1n3[Cu]4[n]5c(=C(c3cc1)c1c(F)c(F)c(F)c(F)c1F)ccc5C(=c1n4c(cc1)=C(c1[nH]c(cc21)C(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)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: 14.0363 ± 0.0012 Å
• b: 14.1385 ± 0.0015 Å
• c: 24.8547 ± 0.0018 Å
• α: 91.904 ± 0.001°
• β: 101.174 ± 0.002°
• γ: 107.743 ± 0.002°
• Cell volume: 4586.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1813
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.2021
• Weighted residual factors for all reflections included in the refinement: 0.2477
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No