Information card for entry 7032697

Structure parameters

• Formula: C76 H60 Mn8 N30 O20
• Calculated formula: C76 H60 Mn8 N30 O20
• SMILES: c12c(c3n4[Mn]567[O]2[Mn]28([n]9n%10[Mn]%11%12(Oc%13c(cccc%13)c%13n%12[n](c(n%13)c%12cnccn%12)[Mn]%12%13([OH]7[Mn]7%14([n]4c(c4nccnc4)n3)([OH]%13[Mn]34%13n%15c(c%16c(cccc%16)[O]3[Mn]3%16(n%17[n]%18c(nc%17c%17c(O3)cccc%17)c3[n](ccnc3)[Mn]3%18(Oc%18c(cccc%18)c%18n3[n]%14c(c3cnccn3)n%18)([O]%13%16)[OH]7)([O]=C(O4)C)[OH2])nc(c3nccnc3)[n]%12%15)[OH2])([OH]%11)[OH2])([O]68)[n]3c(c%10nc9c4c(O2)cccc4)cncc3)([O]=C(O5)C)[OH2])cccc1
• Title of publication: 22-Azametallacrown-8 complex with a triazole-bridged ligand: synthesis, structure and magnetic properties.
• Authors of publication: Yang, Hua; Yao, Qing-Xia; Li, Yun-Wu; Li, Da-Cheng; Dou, Jian-Min
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 45
• Pages of publication: 16986 - 16991
• a: 37.6 ± 0.003 Å
• b: 18.2991 ± 0.0017 Å
• c: 14.16 ± 0.0012 Å
• α: 90°
• β: 101.491 ± 0.002°
• γ: 90°
• Cell volume: 9547.5 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1605
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.2025
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No