Information card for entry 7020123

Structure parameters

• Formula: C18 H35 Br N4 O8 S2 U
• Calculated formula: C18 H35 Br N4 O8 S2 U
• SMILES: [U]123456([N]7(CC[N]1(CC(=O)O4)CC[NH]3CC[N]2(CC(=O)O6)CC7)CC(=O)O5)([O]=S(C)C)[O]=S(C)C.[Br-]
• Title of publication: The first structural and spectroscopic study of a paramagnetic 5f DO3A complex.
• Authors of publication: Natrajan, Louise S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 42
• Pages of publication: 13167 - 13172
• a: 9.0832 ± 0.0007 Å
• b: 23.8096 ± 0.0018 Å
• c: 14.398 ± 0.0011 Å
• α: 90°
• β: 99.664 ± 0.001°
• γ: 90°
• Cell volume: 3069.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No