Information card for entry 7127978

Structure parameters

• Formula: C23 H53 Gd N4 Na O20.5
• Calculated formula: C23 H44 Gd N4 Na O20.5
• 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: 17.55 ± 0.004 Å
• b: 17.234 ± 0.003 Å
• c: 24.922 ± 0.005 Å
• α: 90°
• β: 106.01 ± 0.03°
• γ: 90°
• Cell volume: 7245 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0283
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No