Information card for entry 7122715

Structure parameters

• Common name: GdDO3A-ortho-hydroxyacetophenone
• Chemical name: 1-(2-(2-hydroxyphenyl)-2-oxoethyl)- 1,4,7,10-tetraazacyclododecane-1,4,7-triacetate gadolinium(III)
• Formula: C22 H31 Gd N4 O15
• Calculated formula: C22 H30 Gd N4 O15
• Title of publication: Accelerating Water Exchange in GdIII-DO3A-Derivatives by Favouring the Dissociative Mechanism through Hydrogen Bonding
• Authors of publication: Leone, Loredana; Esteban-Gómez, David; Platas-Iglesias, Carlos; Milanesio, Marco; Tei, Lorenzo
• Journal of publication: Chemical Communications
• Year of publication: 2018
• a: 12.586 Å
• b: 12.961 Å
• c: 19.645 Å
• α: 90°
• β: 108.55°
• γ: 90°
• Cell volume: 3038.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2324
• Residual factor for significantly intense reflections: 0.1484
• Weighted residual factors for significantly intense reflections: 0.3348
• Weighted residual factors for all reflections included in the refinement: 0.374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No