Information card for entry 7007477

Structure parameters

• Common name: [Gd.2]Cl3
• Chemical name: [Gd.DOTAPh]Cl~3~.8H~2~O
• Formula: C48 H82 Cl3 Gd N8 O13
• Calculated formula: C48 H82 Cl3 Gd N8 O13
• SMILES: [Gd]1234567([N]8(CC[N]1(CC[N]2(CC[N]3(CC8)CC(N[C@H](c1ccccc1)C)=[O]7)CC(N[C@H](c1ccccc1)C)=[O]6)CC(N[C@H](c1ccccc1)C)=[O]5)CC(N[C@H](c1ccccc1)C)=[O]4)[OH2].[Cl-].[Cl-].[Cl-].O.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: 15.285 ± 0.001 Å
• b: 12.265 ± 0.0008 Å
• c: 15.5372 ± 0.001 Å
• α: 90°
• β: 91.138 ± 0.001°
• γ: 90°
• Cell volume: 2912.2 ± 0.3 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: 0.0322
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No