Information card for entry 7033021

Structure parameters

• Formula: C78 H72 Gd7 N25 O41
• Calculated formula: C78 H72 Gd7 N25 O41
• SMILES: [Gd]1234567([O]8[Gd]9%10%11%12%13([O](C)c%14cccc(c8%14)C=[N]6Nc6[n]7cccc6)([O]6[Gd]78%14%15%16([O]([Gd]%17%18%19%20%21%22([O]%23[Gd]%24%25%26%27%28([O]%29[Gd]%30%31%32%33([O]1c1c(OC)cccc1C=[N]%31Nc1[n]%32cccc1)([O]%26[Gd]([O]%107)([O]8%17)([O]%18%25)([O]2%30)([O]3%11)([O]4%12)[O]%20%28)[n]1c(N[N]%33=Cc2cccc([O]%24C)c%292)cccc1)([O](C)c1cccc(C=[N]%21Nc2[n]%22cccc2)c%231)ON(=[O]%27)=O)[O]=N(=O)O%19)c1c(OC)cccc1C=[N]%14Nc1[n]%15cccc1)[n]1c(N[N]%16=Cc2cccc([O]9C)c62)cccc1)[O]=N(=O)O%13)[O]=N(=O)O5.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: Synthesis, structure, and magnetism of non-planar heptanuclear lanthanide(III) complexes.
• Authors of publication: Goura, Joydeb; Walsh, James P. S.; Tuna, Floriana; Chandrasekhar, Vadapalli
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 3
• Pages of publication: 1142 - 1149
• a: 14.741 ± 0.005 Å
• b: 16.229 ± 0.005 Å
• c: 24.658 ± 0.005 Å
• α: 104.005 ± 0.005°
• β: 97.732 ± 0.005°
• γ: 92.583 ± 0.005°
• Cell volume: 5653 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1349
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No