Information card for entry 7115996

Structure parameters

• Formula: C65 H120 Dy6 Mo4 N6 O55
• Calculated formula: C64 H88 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%10)cccc%15)C2)[O]2[Dy]%10%15%16%17([O]=C(C)[O]%12%10)(OC(C)=[O]%11)[O]=C(C)[O]%15[Dy]%10%11%12%15%18([O](C3)[Mo]4([O]5[Dy]345%19([O]7C(C)=[O]3)([O]=C(C)O8)[O]3[Dy]78%20%21([N](=Cc%22c(cccc%22)O7)C[C@H]7[O]8[Mo]3([O]%13C7)(=O)(O%14)[O]%20[Mo]3([O]%15[C@@H](C[N]%11=Cc7c(O%12)cccc7)C[O]%213)([O]%16%18)=O)([O]4C(C)=[O]5)[O]=C(C)O%19)(=O)(O%10)[O]6[Mo]192=O)[O]=C(C)O%17.[N+](C)(C)(C)C.[N+](C)(C)(C)C
• 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: 21.9826 ± 0.0006 Å
• b: 21.9826 ± 0.0006 Å
• c: 19.1459 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8012.4 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.1247
• Residual factor for significantly intense reflections: 0.1015
• Weighted residual factors for significantly intense reflections: 0.2123
• Weighted residual factors for all reflections included in the refinement: 0.2257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No