Information card for entry 7115993

Structure parameters

• Formula: C68 H132 Dy6 Mo4 N6 O58
• Calculated formula: C68 H96 Dy6 Mo4 N6 O40
• SMILES: c12ccccc1C=[N]1C[C@H]3[O]4[Dy]56781(O2)[O]1[Mo]24([O](C3)[Dy]349%10%11(Oc%12ccccc%12C=[N]4C[C@@H]4[O]9[Mo]9%12([O](C4)[Dy]4%13%14%15%16([N](=Cc%17c(cccc%17)O4)C[C@H]4[O]%13[Mo]%13([O](C4)[Dy]4%17%18%19%20([N](=Cc%21c(O4)cccc%21)C[C@@H]4[O]%17[Mo]([O]7C4)([O]%18[Dy]47([O]3[C@H](C)O4)([O]%109)([O]%19C(C)=[O]7)([O]=C(C)O%11)OC(C)=[O]%20)(=O)O8)O%13)([O]%14[Dy]341([O]5C(C)=[O]3)([O]=C(C)O6)([O]%15C(C)=[O]4)OC(C)=[O]%16)=O)O%12)=O)O2)=O.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC
• Title of publication: Reversible transformation between chiral and achiral Dy6Mo4 clusters through a symmetric operation
• Authors of publication: Yong Zheng; Yin-Yin Pan; Yan-Ping Ren; La-Sheng Long; Rong-Bin Huang; Lan-Sun Zheng
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 14728
• a: 21.9687 ± 0.0002 Å
• b: 21.9687 ± 0.0002 Å
• c: 19.0989 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7982.66 ± 0.16 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133.15 K
• Number of distinct elements: 6
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No