Information card for entry 2021807

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: 8.8624 ± 0.0002 Å
• b: 15.0884 ± 0.0003 Å
• c: 16.7029 ± 0.0004 Å
• α: 90°
• β: 95.302 ± 0.002°
• γ: 90°
• Cell volume: 2223.95 ± 0.09 ų
• Cell temperature: 299 ± 1 K
• Ambient diffraction temperature: 299 ± 2 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 all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.2618
• Weighted residual factors for all reflections included in the refinement: 0.2702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No