Information card for entry 7115994

Structure parameters

• Formula: C68 H132 Dy6 Mo4 N6 O58
• Calculated formula: C68 H94 Dy6 Mo4 N6 O40
• SMILES: c12ccccc1C=[N]1C[C@H]3[O]4[Dy]56781(O2)[O]1C[C@H]2[O]9[Dy]%10%11%12%13%14([N](=Cc%15c(O%12)cccc%15)C2)[O]([Mo]19(=O)O6)[Dy]1269([O]=C(C)O%10)([O]%10[Dy]%12%15%16%17([O](C3)[Mo]4([O]5[Dy]345%18([O]7C(C)=[O]3)([O]=C(C)O8)[O]3[Dy]78%19([N](=Cc%20c(cccc%20)O7)C[C@H]7[O]8[Mo]3([O]%11C7)(=O)O%13)([O]3C[C@@H]([O]%16[Mo]%103(=O)O%19)C[N]%12=Cc3c(O%15)cccc3)([O]4C(C)=[O]5)[O]=C(C)O%18)(=O)O%17)([O]1C(C)=[O]6)[O]=C(C)O9)[O]%14C(C)=[O]2.[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: 22.0866 ± 0.0014 Å
• b: 22.0866 ± 0.0014 Å
• c: 19.183 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8104.1 ± 1.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 6
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No