Information card for entry 7036593

Structure parameters

• Formula: C32 H38 N10 Ni2 O22 Tb2
• Calculated formula: C32 H38 N10 Ni2 O22 Tb2
• SMILES: C1[C@@H]2C[N]3[Ni]456([O]2[Tb]2789([OH]1)([O]1c%10c(C=[N]%11C[C@@H]%12C[OH][Tb]%13%14%15%16([O]%12[Ni]1%11([N]#CC)([O]59C)[O]6%16C)([O]4c1c(C=3)cccc1[O]%13C)(ON(=O)=[O]%14)ON(=O)=[O]%15)cccc%10[O]2C)(ON(=O)=[O]7)ON(=O)=[O]8)[N]#CC.N#CC.N#CC
• Title of publication: Experimental and theoretical investigations of four 3d-4f butterfly single-molecule magnets.
• Authors of publication: Zou, Hua-Hong; Sheng, Liang-Bing; Liang, Fu-Pei; Chen, Zi-Lu; Zhang, Yi-Quan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 42
• Pages of publication: 18544 - 18552
• a: 8.7774 ± 0.0019 Å
• b: 11.403 ± 0.003 Å
• c: 12.193 ± 0.003 Å
• α: 72.702 ± 0.003°
• β: 85.036 ± 0.004°
• γ: 83.513 ± 0.004°
• Cell volume: 1155.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0383
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No