Information card for entry 4336902

Structure parameters

• Formula: C124 H188 Gd6 N2 Ni6 O56 P6
• Calculated formula: C124 H188 Gd6 N2 Ni6 O56 P6
• SMILES: C(C)(=[O]1[Ni]2345[O]=C(C(C)(C)C)O[Ni]6789[O]%10=P%11(c%12ccccc%12)[O]3[Gd]3%12%13%14([O]=C(O2)C(C)(C)C)[O]%11[Gd]2%11%15%16([O]=C(C(C)(C)C)O[Gd]%17%18%19%10([N]#CC)([O]7C(C(C)(C)C)=[O]%17)[O]=C(C(C)(C)C)O[Gd]7%10%17%20%21[O]=C(O[Ni]%22%23%24%25[O](=C(C)O)[Ni]%26%27([O]=C(C(C)(C)C)O[Ni]%28%29([O]=C(C(C)(C)C)O%22)([O]%22C(C(C)(C)C)=[O][Gd]%30%31%22([N]#CC)([O]=C(C(C)(C)C)O3)([O]=C(C(C)(C)C)O[Gd]3%22%32([O]=C(C(C)(C)C)O[Ni]1([O]=C(C(C)(C)C)O6)([O]%22=P(c1ccccc1)([O]%203)[O]8%18)([O]%32P(=[O]%31)([O]4%14)c1ccccc1)[O]59)([O]=C(C(C)(C)C)O7)[O]%17=P(c1ccccc1)([O]%10%23)[O]%28%30)[O]%29=P(c1ccccc1)([O]%13%11)[O]%15%26)[O]%25%27)([O]=C(C(C)(C)C)O2)[O]%16P(=[O]%19)([O]%21%24)c1ccccc1)C(C)(C)C)[O]=C(C(C)(C)C)O%12)O
• Title of publication: Wells-Dawson Cages as Molecular Refrigerants
• Authors of publication: Eufemio Moreno Pineda; Floriana Tuna; Yan-Zhen Zheng; Richard E. P. Winpenny; Eric J. L. McInnes
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13702 - 13707
• a: 18.3716 ± 0.0008 Å
• b: 20.4859 ± 0.0008 Å
• c: 21.8809 ± 0.0009 Å
• α: 90°
• β: 94.926 ± 0.004°
• γ: 90°
• Cell volume: 8204.7 ± 0.6 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• 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: 0.1441
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.2097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No