Information card for entry 7213177

Structure parameters

• Chemical name: 2,6,9,13-tetraazabicyclo[12.4.0]octadecane-2,9-diium diperchlorate
• Formula: C14 H32 Cl2 N4 O8
• Calculated formula: C14 H32 Cl2 N4 O8
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[NH2+]1[C@@H]2CCCC[C@H]2NCCC[NH2+]CCNCCC1
• Title of publication: Structural studies of two protonated forms of a C2 symmetrical optically active cyclam derivative
• Authors of publication: Alfonso, Ignacio; Astorga, Covadonga; Rebolledo, Francisca; Gotor, Vicente; García-Granda, Santiago; Tesouro, Ana
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 4
• Pages of publication: 899
• a: 8.033 ± 0.006 Å
• b: 8.268 ± 0.007 Å
• c: 18.029 ± 0.017 Å
• α: 100.01 ± 0.06°
• β: 94.67 ± 0.05°
• γ: 116.89 ± 0.07°
• Cell volume: 1034.1 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.2101
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No