Information card for entry 7714697

Structure parameters

• Common name: n/a
• Chemical name: n/a
• Formula: C18 H40 Gd N11 O14
• Calculated formula: C18 H40 Gd N11 O14
• SMILES: C1(=O)C[N]23CC(=O)O[Gd]45673(OC(=O)O7)([N](C[C@H]3CC[C@@H](C2)[O]43)(CC(=O)O5)CC(=O)O6)O1.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.O.O
• Title of publication: EHDTA: a green approach to efficient Ln³⁺-chelators.
• Authors of publication: Travagin, Fabio; Macchia, Maria Ludovica; Grell, Toni; Bodnár, Judit; Baranyai, Zsolt; Artizzu, Flavia; Botta, Mauro; Giovenzana, Giovanni B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 1779 - 1793
• a: 10.0882 ± 0.0002 Å
• b: 14.8564 ± 0.0002 Å
• c: 20.7254 ± 0.0003 Å
• α: 90°
• β: 95.443 ± 0.001°
• γ: 90°
• Cell volume: 3092.2 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No