Information card for entry 2021806

Structure parameters

• Formula: C16 H35 N7 O7
• Calculated formula: C16 H35 N7 O7
• SMILES: [O-]C(=O)C[NH+]1CCN(CCN(CCN(CC1)CC(=O)N)CC(=O)N)CC(=O)N.O.O
• Title of publication: Crystal structures of two polymorphic forms of DOTAM-mono-acid dihydrate
• Authors of publication: Jurek, Paul; Kiefer, Garry E.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 542 - 547
• a: 8.8215 ± 0.0006 Å
• b: 15.0094 ± 0.001 Å
• c: 16.6719 ± 0.0012 Å
• α: 90°
• β: 95.666 ± 0.004°
• γ: 90°
• Cell volume: 2196.7 ± 0.3 ų
• Cell temperature: 180 ± 0.5 K
• Ambient diffraction temperature: 180 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No