Information card for entry 1515544

Structure parameters

• Formula: C48 H110 Cu5 Gd4 N8 O38
• Calculated formula: C48 H110 Cu5 Gd4 N8 O38
• SMILES: [Gd]123456([O]7([Gd]89%10([O]1C)(O[C](O3)C(C)(C)C)(ON(=[O]8)=O)[O]1[Cu]38[O]([Gd]%11%12%13%14%15([O]93([Cu]37[O]794[Gd]4([O]%113C)([O]%12C)(O[C](O%14)C(C)(C)C)(ON(=[O]4)=O)([O]3[Cu]4%119[OH]CC[N]%11(CC3)CC[O]54)[O]3[Cu]47[O]6CC[N]4(CC3)CCO)[Cu]345[O]%10CC[N]5(CC[OH]3)CC[O]%154)ON(=[O]%13)=O)CC[N]8(CC1)CCO)C)ON(=[O]2)=O.O(CC)CC.OC.O(CC)CC.OC
• Title of publication: Molecular coolers: The case for [CuII5GdIII4]
• Authors of publication: Langley, Stuart K.; Chilton, Nicholas F.; Moubaraki, Boujemaa; Hooper, Thomas; Brechin, Euan K.; Evangelisti, Marco; Murray, Keith S.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 1166
• a: 11.05 ± 0.002 Å
• b: 13.83 ± 0.003 Å
• c: 14.03 ± 0.003 Å
• α: 78.8 ± 0.03°
• β: 83.81 ± 0.03°
• γ: 69.28 ± 0.03°
• Cell volume: 1965.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71082 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No