Information card for entry 7007481

Structure parameters

• Common name: (Yb.DOTAPh)Br!3$.7H!2$O
• Chemical name: [Yb.DOTAPh]Br~3~.7H~2~O
• Formula: C48 H78 Br3 N8 O12 Yb
• Calculated formula: C48 H64 Br3 N8 O12 Yb
• SMILES: [Yb]1234567([O]=C(N[C@@H](c8ccccc8)C)C[N]84CC[N]5(CC[N]6(CC[N]7(CC8)CC(=[O]3)N[C@@H](c3ccccc3)C)CC(=[O]2)N[C@@H](c2ccccc2)C)CC(=[O]1)N[C@@H](c1ccccc1)C)[OH2].[Br-].[Br-].[Br-].O.O.O.O.O.O.O
• Title of publication: On the role of the counter-ion in defining water structure and dynamics: order, structure and dynamics in hydrophilic and hydrophobic gadolinium salt complexes.
• Authors of publication: Thompson, Amber L.; Parker, David; Fulton, David A.; Howard, Judith A. K.; Pandya, Shashi U.; Puschmann, Horst; Senanayake, Kanthi; Stenson, Philip A.; Badari, Alessandra; Botta, Mauro; Avedano, Stefano; Aime, Silvio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 47
• Pages of publication: 5605 - 5616
• a: 13.9399 ± 0.0011 Å
• b: 22.68 ± 0.0018 Å
• c: 18.0276 ± 0.0015 Å
• α: 90°
• β: 93.699 ± 0.001°
• γ: 90°
• Cell volume: 5687.7 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No