Information card for entry 7003789

Structure parameters

• Formula: C69 H85 N6 Na6 O42.5 S Zn6
• Calculated formula: C69 H84.996 N6 Na6 O42.503 S Zn6
• SMILES: [Na]1234([O]5[Zn]6789[N]%10(Cc%11c(C5=[O]1)cccc%11)Cc1[O]56[Na]6%11%12[O]7(C(C%10)=O)[Na]7%10%13[O]%11[Na]%11%14%15[O]%16%17=S%18%19=[O]%206[Zn]6%215[N](C1)(Cc1ccccc1C([O]26)=[O]3)CC([O]%21[Zn]123%20[O]5[Na]6%20%21([O]4%18[Na]4%18%22([O]%23[Zn]%24%25%16([N](Cc%16c(C%23=[O]4)cccc%16)(CC4[O]%10%24[Zn]%10%16([O]87%19)[N](C4)(Cc4ccccc4C([O]%18%10)=[O]%22)CC([O]9%16)=O)CC(=O)[O]%13%11%25)[O]4[Zn]78%17[O]%142C(C[N]1(Cc1c(C5=[O]6)cccc1)CC(=O)[O]%12%153)C[N]7(Cc1ccccc1C([O]%208)=[O]%21)CC4=O)[OH2])[OH2])=O)[OH2].O.O.O.O.O.O.O.O
• Title of publication: Synthesis and characterization of mono- and μ6-sulfato hexanuclear zinc complexes of a new symmetric dinucleating ligand
• Authors of publication: Curtiss, Ashley B. S.; Bera, Manindranath; Musie, Ghezai T.; Powell, Douglas R.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 20
• Pages of publication: 2717 - 2724
• a: 22.912 ± 0.002 Å
• b: 22.912 ± 0.002 Å
• c: 22.757 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10346 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.1346
• Residual factor for significantly intense reflections: 0.1055
• Weighted residual factors for significantly intense reflections: 0.2979
• Weighted residual factors for all reflections included in the refinement: 0.3391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No