Information card for entry 7127979

Structure parameters

• Formula: C22 H48 Gd N5 O15
• Calculated formula: C22 H34 Gd N5 O12.125
• Title of publication: H-Bonding and intramolecular catalysis of proton exchange affect the CEST properties of Eu^III complexes with HP-DO3A-like ligands.
• Authors of publication: Baroni, Simona; Carnovale, Irene Maria; Carrera, Carla; Boccalon, Mariangela; Guidolin, Nicol; Demitri, Nicola; Lattuada, Luciano; Tedoldi, Fabio; Baranyai, Zsolt; Aime, Silvio
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 26
• Pages of publication: 3287 - 3290
• a: 18.237 ± 0.004 Å
• b: 17.179 ± 0.003 Å
• c: 23.059 ± 0.005 Å
• α: 90°
• β: 107.97 ± 0.03°
• γ: 90°
• Cell volume: 6872 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0918
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.2079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.62 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No