Information card for entry 4350083

Structure parameters

• Formula: C84 H70 Co4 Ho8 N52 O56
• Calculated formula: C84 H70 Co4 Ho8 N52 O56
• SMILES: c1c2[n](ccn1)[Co]1345[N]6=C2O[Ho]2789%10%11[O]%12%13NC(c%14cnccn%14)=[O]%14[Ho]%15%16%17%18(OC%19c%20[n](ccnc%20)[Co]%20%21%22%23[n]%24c(C(=[N]%20[O]8[Ho]8%20%25%26%12%14([O]%12[N]%14=C%27c%28cncc[n]%28[Co]%28%29%14([n]%14c(C(=[N]%28[O]%17%26)O%15)cncc%14)[n]%14c(C%15O[Ho]%17%26([O]8[N]%22=C(O%17)c8[n]%21ccnc8)([O]%20[N]%29=%15)([O]=C8c%15cncc[n]%15[Ho]%15%17%13%12(O%27)(OC%12c%13cncc[n]%13[Co]%13%20%21%22[N]=%12[O]%15[Ho]%12%15%27%28%29([O]62)([O]2[Ho]6%30(OC(c%31[n]%13ccnc%31)=[N]%222)([O]%27[N]5=C(c2cncc[n]42)O6)([O]%28=C(c2cnccn2)N[O]%11%17%29)([OH2])ON(=O)=[O]%30)[O]2[Ho]45(OC(c6[n]%20ccnc6)=[N]%212)(OC(c2cncc[n]12)=[N]3[O]%124)([O]=C(c1cncc[n]91)[O]%10%15)([OH]C)([OH]C)[O]=N(=O)O5)[O]%258)([OH]C)([OH]C)ON(=[O]%26)=O)cncc%14)[O]%16[N]=%19%23)O7)cncc%24)([OH2])ON(=O)=[O]%18.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: A new family of {Co4Ln8} metallacrowns with a butterfly-shaped structure
• Authors of publication: Zhang, Hong-Gang; Du, Yu-Chang; Yang, Hua; Zhuang, Man-Yun; Li, Da-Cheng; Dou, Jian-Min
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 1904
• a: 24.0051 ± 0.0009 Å
• b: 17.292 ± 0.0006 Å
• c: 33.5961 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13945.6 ± 0.8 ų
• Cell temperature: 128 ± 3 K
• Ambient diffraction temperature: 128 ± 3 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.199
• Weighted residual factors for all reflections included in the refinement: 0.2185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No