Information card for entry 1559006

Structure parameters

• Common name: 1,7-Bis-[(N-methyl-carbamoyl)methyl]-1,4,7-triazaheptane-1,4,7-triacetic acid dihydrate
• Formula: C16 H33 N5 O10
• Calculated formula: C16 N5 O10
• SMILES: O=C(NC)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)NC.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: 17.472 ± 0.004 Å
• b: 7.11 ± 0.002 Å
• c: 17.846 ± 0.002 Å
• α: 90°
• β: 96.02 ± 0.01°
• γ: 90°
• Cell volume: 2204.7 ± 0.8 ų
• Ambient diffraction temperature: 138 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 3.32
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No