Information card for entry 4350081

Structure parameters

• Formula: C84 H70 Co4 Dy8 N52 O56
• Calculated formula: C84 H70 Co4 Dy8 N52 O56
• SMILES: c1c2[n](ccn1)[Co]1345[N]6=C2O[Dy]2789%10%11[O]%12%13NC(c%14cnccn%14)=[O]%14[Dy]%15%16%17%18([O]%19[N]%20=C(c%21cncc[n]%21[Co]%21%22%23%20[n]%20ccncc%20C%20=[N]%21[O]%21[Dy]%24%25%26%27%12%14%19[O]%17[N]%12=C(O%15)c%14[n](ccnc%14)[Co]%14%15%12([n]%12c(C(=[N]%14[O]8%24)O7)cncc%12)[n]7ccncc7C7O[Dy]8%12([O]%25[N]%15=7)(OC(c7cncc[n]%227)=[N]%23[O]%268)([O]=C7c8cncc[n]8[Dy]8%14%13%21(O%20)(OC%13c%15cncc[n]%15[Co]%15%17%19%20[N]=%13[O]8[Dy]8%13%21%22%23([O]62)([O]2[Dy]6%24(OC(c%25[n]%15ccnc%25)=[N]%202)([O]%21[N]5=C(c2cncc[n]42)O6)([O]%22=C(c2cnccn2)N[O]%11%14%23)([OH2])ON(=O)=[O]%24)[O]2[Dy]45(OC(c6[n]%17ccnc6)=[N]%192)(OC(c2cncc[n]12)=[N]3[O]84)([O]=C(c1cncc[n]91)[O]%10%13)([OH]C)([OH]C)[O]=N(=O)[O]5)[O]%277)([OH]C)([OH]C)ON(=[O]%12)=O)O%16)([OH2])[O]=N(=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: 23.688 ± 0.003 Å
• b: 17.7123 ± 0.0017 Å
• c: 33.552 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14077 ± 3 ų
• Cell temperature: 128 ± 3 K
• Ambient diffraction temperature: 128 ± 2 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: 0.1677
• Residual factor for significantly intense reflections: 0.0979
• Weighted residual factors for significantly intense reflections: 0.1907
• Weighted residual factors for all reflections included in the refinement: 0.2322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No