Information card for entry 7007483

Structure parameters

• Common name: [Gd.1]Cl3
• Chemical name: [Gd.DOTAM]Cl~3~.6H~2~O
• Formula: C16 H40 Gd I3 N8 O8
• Calculated formula: C16 H40 Gd I3 N8 O8
• SMILES: [Gd]1234567([O]=C(N)C[N]84CC[N]5(CC[N]6(CC[N]7(CC8)CC(=[O]3)N)CC(=[O]2)N)CC(=[O]1)N)[OH2].[I-].[I-].[I-].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: 11.3654 ± 0.0005 Å
• b: 12.594 ± 0.0005 Å
• c: 11.908 ± 0.0005 Å
• α: 77.66 ± 0.001°
• β: 77.559 ± 0.001°
• γ: 78.109 ± 0.001°
• Cell volume: 1602.95 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No