Information card for entry 7013694

Structure parameters

• Formula: C42 H54 Gd N13 O27
• Calculated formula: C42 H54 Gd N13 O27
• SMILES: [Gd]1234567([O](CC[N]7(CC[O]2CC(=[O]3)N(CC)CC)CC[O]4CC(=[O]5)N(CC)CC)CC(=[O]1)N(CC)CC)Oc1c(N(=[O]6)=O)cc(N(=O)=O)cc1N(=O)=O.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O
• Title of publication: Design and coordination behavior of the first selective recognition ligand of 147Pm(III).
• Authors of publication: Liu, Weisheng; Li, Xiaofeng; Wen, Yonghong; Tan, Minyu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 4
• Pages of publication: 640 - 644
• a: 12.184 ± 0.002 Å
• b: 12.905 ± 0.002 Å
• c: 18.305 ± 0.002 Å
• α: 105.26 ± 0.01°
• β: 91.22 ± 0.01°
• γ: 93.22 ± 0.01°
• Cell volume: 2770.4 ± 0.7 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No