Information card for entry 7017055

Structure parameters

• Formula: C26 H50 N5 O18 Tb
• Calculated formula: C26 H33 N5 O18 Tb
• SMILES: [Tb]1234567([OH2])OC(=O)C[N]84CC[N]5(CC(=O)O1)CC[N]6(CC(=O)O2)CC[N]7(CC8)C/C(=N/c1cc(cc(c1)C(=O)OC)C(=O)OC)O3.O.O.O.O.O.O
• Title of publication: Lanthanide complexes of DOTA monoamide derivatives bearing an isophthalate pendent arm.
• Authors of publication: Shiells, Emma J.; Natrajan, Louise S.; Sykes, Daniel; Tropiano, Manuel; Cooper, Paul; Kenwright, Alan M.; Faulkner, Stephen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 43
• Pages of publication: 11451 - 11457
• a: 9.9372 ± 0.0004 Å
• b: 17.2053 ± 0.0006 Å
• c: 20.881 ± 0.0008 Å
• α: 102.23 ± 0.001°
• β: 92.133 ± 0.001°
• γ: 102.137 ± 0.001°
• Cell volume: 3398.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0646
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.6813 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No