Information card for entry 4109178

Structure parameters

• Formula: C83 H84 Mn5 N4 O38 Sb12
• Calculated formula: C82.88 H73.9 Mn5 N4 O38 Sb12
• SMILES: [Sb]1234([O]56[Sb]78([O]9[Sb]%10%11%12([O]%13%14[Sb]%15%16([O]%17[Sb]%18%19%20([O]%21%22[Sb]%23(O[Sb]%24%21([O]%21[Sb]%25%26%27([O]%28([Sb]%29%30(O[Sb]%31%28([O]%24[Mn]([O]3%23)([O]%31[Sb]5(O1)([O]%30[Mn]([O]7%10)([OH2])([O]%29[Sb]%13(O%15)([O]%25[Mn]%21([O]%16%18)([OH2])[N]#CC)(O%12)c1ccccc1)[n]1ccccc1)(O8)c1ccccc1)[OH2])(O%27)c1ccccc1)(O%26)c1ccccc1)[Mn]6%14%22)c1ccccc1)([O]%19)c1ccccc1)(O%20)([O]4[Mn]9%17([OH2])([OH2])[OH2])c1ccccc1)c1ccccc1)(O%11)c1ccccc1)c1ccccc1)(O2)c1ccccc1)c1ccccc1.O.O.O.O.N#CC.N#CC
• Title of publication: Reverse-Keggin Ions: Polycondensation of Antimonate Ligands Give Inorganic Cryptand
• Authors of publication: Viswanathan Baskar; Maheswaran Shanmugam; Madeleine Helliwell; Simon J. Teat; Richard E. P. Winpenny
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 3042 - 3043
• a: 19.397 ± 0.004 Å
• b: 25.825 ± 0.005 Å
• c: 22.624 ± 0.005 Å
• α: 90°
• β: 101.24 ± 0.03°
• γ: 90°
• Cell volume: 11116 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.195
• Weighted residual factors for all reflections included in the refinement: 0.2095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No