Information card for entry 7115995

Structure parameters

• Formula: C65 H120 Gd6 Mo4 N6 O55
• Calculated formula: C64 H86 Gd6 Mo4 N6 O40
• SMILES: [N]12=Cc3c(O[Gd]456782[O]2C[C@@H]9[O]%10[Gd]%11%12%13%14%15([O]%16[Mo]2%10(=O)[O]5[Mo]25%10([O]4[C@@H](C1)C[O]2[Gd]124%17%18([N](=Cc%19c(cccc%19)O1)C[C@H]1[O]2[Mo]2([O](C1)[Gd]1%19%20%21%22%23[N](=Cc%24c(O1)cccc%24)C[C@@H]1[O]%19[Mo]([O]%12C1)([O]2%20)([O]%21[Gd]12([O]65)([O]7C(=[O]1)C)([O]=C(C)O8)([O]%22C(C)=[O]2)OC(C)=[O]%23)(=O)O%13)([O]4[Gd]12%16([O]=C(C)O%15)([O]%14C(C)=[O]1)([O]%17C(C)=[O]2)[O]=C(C)O%18)=O)O%10)=O)[N](=Cc1c(cccc1)O%11)C9)cccc3.[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: 21.761 ± 0.003 Å
• b: 21.761 ± 0.003 Å
• c: 19.354 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7937 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.14
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.174
• Weighted residual factors for all reflections included in the refinement: 0.1967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No