Information card for entry 7007479

Structure parameters

• Common name: (Gd.DOTAPh)Br!3$
• Chemical name: [Gd.DOTAPh]Br~3~
• Formula: C48 H66 Gd I3 N8 O5
• Calculated formula: C48 H66 Gd I3 N8 O5
• 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: 19.3897 ± 0.0013 Å
• b: 19.3897 ± 0.0013 Å
• c: 14.8981 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5601.1 ± 0.7 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• Space group number: 94
• Hermann-Mauguin space group symbol: P 42 21 2
• Hall space group symbol: P 4n 2n
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No