Information card for entry 7004593

Structure parameters

• Formula: C17 H38 I N7 O4
• Calculated formula: C17 H38 I N7 O4
• SMILES: [I-].N1(CCN(CCCN(CC[NH2+]CCC1)CC(=O)N)CC(=O)N)CC(=O)N.CO
• Title of publication: Cyclam derivatives containing three acetate pendant arms: synthesis, acid‒base, metal complexation and structural studies
• Authors of publication: Lima, Luís M. P.; Delgado, Rita; Drew, Michael G. B.; Brandão, Paula; Félix, Vítor
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 46
• Pages of publication: 6593 - 6608
• a: 16.0163 ± 0.0004 Å
• b: 8.6813 ± 0.0002 Å
• c: 16.8648 ± 0.0005 Å
• α: 90°
• β: 94.719 ± 0.001°
• γ: 90°
• Cell volume: 2336.97 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.0526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No