Information card for entry 4129945

Structure parameters

• Formula: C28.38 H49.75 Gd N6 O15.12
• Calculated formula: C28 H49 Gd N6 O15
• Title of publication: Prototypes of Lanthanide(III) Agents Responsive to Enzymatic Activities in Three Complementary Imaging Modalities: Visible/Near-Infrared Luminescence, PARACEST-, and T1-MRI.
• Authors of publication: He, Jiefang; Bonnet, Célia S; Eliseeva, Svetlana V.; Lacerda, Sara; Chauvin, Thomas; Retailleau, Pascal; Szeremeta, Frederic; Badet, Bernard; Petoud, Stéphane; Tóth, Éva; Durand, Philippe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 9
• Pages of publication: 2913 - 2916
• a: 37.513 ± 0.005 Å
• b: 10.095 ± 0.002 Å
• c: 19.458 ± 0.002 Å
• α: 90°
• β: 103.045 ± 0.005°
• γ: 90°
• Cell volume: 7178.5 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No