Information card for entry 4336901

Structure parameters

• Formula: C140 H266 Gd6 N4 Ni6 O56 P6
• Calculated formula: C140 H266 Gd6 N4 Ni6 O56 P6
• SMILES: C(C)(=[O]1[Ni]2345[O]=C(C(C)(C)C)O[Ni]6789[O]=C(C(C)(C)C)O[Ni]%10%111([O]48)[O]=C(O[Gd]148%12%13[O]=C(C(C)(C)C)O[Gd]%14%15%16%17%18[O]%19=P%20([O]%21[Gd]%22%23([O]=C(C(C)(C)C)O2)([O]=C(C(C)(C)C)O[Gd]2%24%25%26%21[O]=C(C(C)(C)C)O[Ni]%21%27%28([O]=C(C(C)(C)C)O[Ni]%29%30%19([O]=C(C(C)(C)C)O[Ni]%19%31([O]%32P(CCCCCCCC)(=[O][Gd]%33%34([O]=C([O]6%33)C(C)(C)C)([O]=C(C(C)(C)C)O[Gd]6%32([O]=C(C(C)(C)C)O%19)([O]=C(C(C)(C)C)O1)([O]%31=P(CCCCCCCC)([O]%17%29)[O]46)[O]%12P(=[O]9%34)([O]%11%13)CCCCCCCC)([O]=C(C(C)(C)C)O2)[O]7=P(CCCCCCCC)([O]3%22)[O]%23%24)[O]%25%21)([O]%27=C(C)O)[O]%28%30)[O]%15C(=[O]%14)C(C)(C)C)[O]%20%26)([O]=C(C(C)(C)C)O%16)[O]5P(CCCCCCCC)(=[O]%18)[O]%108)CCCCCCCC)C(C)(C)C)O.N#CC.N#CC.N#CC.N#CC
• 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: 16.4562 ± 0.0004 Å
• b: 17.6336 ± 0.0004 Å
• c: 18.5683 ± 0.0004 Å
• α: 79.888 ± 0.002°
• β: 70.274 ± 0.002°
• γ: 68.785 ± 0.002°
• Cell volume: 4719.5 ± 0.2 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No