Information card for entry 4344390

Structure parameters

• Formula: C40 H48 Cr2 Gd2 N4 O20
• Calculated formula: C40 H48 Cr2 Gd2 N4 O20
• SMILES: N1(=O)=[O][Gd]23456([O]=C(O[Cr]789%10[N](CC[O]8[Gd]8%11%12([O]27C)([O]3(C)[Cr]23([N](CC[O]42)(CC[O]83)C)(OC(c2ccccc2)=[O]6)OC(=[O]%11)c2ccccc2)([O]=C(c2ccccc2)O%10)ON(=[O]%12)=O)(CC[O]59)C)c2ccccc2)O1
• Title of publication: A Family of {Cr(III)2Ln(III)2} Butterfly Complexes: Effect of the Lanthanide Ion on the Single-Molecule Magnet Properties.
• Authors of publication: Langley, Stuart K.; Wielechowski, Daniel P.; Chilton, Nicholas F.; Moubaraki, Boujemaa; Murray, Keith S.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 21
• Pages of publication: 10497 - 10503
• a: 7.9552 ± 0.0003 Å
• b: 17.2589 ± 0.0006 Å
• c: 17.3417 ± 0.0006 Å
• α: 90°
• β: 92.219 ± 0.001°
• γ: 90°
• Cell volume: 2379.2 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0683
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No