Information card for entry 1559005

Structure parameters

• Common name: 1,7-Bis-[(N-benzylcarbamoyl)methyl]-1,4,7-triazaheptane-1,4,7-triacetic acid dihydrate
• Formula: C28 H41 N5 O10
• Calculated formula: C28 N5 O10
• SMILES: O=C(NCc1ccccc1)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)NCc1ccccc1.O.O
• Title of publication: Molecular and Crystal Structures of Two Chelating Agents for Use in MRI Contrast Agents
• Authors of publication: Ehnebom, Lisbeth; Pedersen, Berit Fjaertoft; Klaveness, Jo
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1993
• Journal volume: 47
• Pages of publication: 965 - 970
• a: 18.019 ± 0.005 Å
• b: 7.204 ± 0.001 Å
• c: 24.288 ± 0.007 Å
• α: 90°
• β: 99.26 ± 0.02°
• γ: 90°
• Cell volume: 3111.7 ± 1.3 ų
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.61
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No