Information card for entry 7004596

Structure parameters

• Formula: C17 H43.5 Cl2 N4 O21.25 P
• Calculated formula: C17 H32 Cl2 N4 O21.25 P
• 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: 11.6204 ± 0.0004 Å
• b: 12.5139 ± 0.0004 Å
• c: 20.6339 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3000.51 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1548
• 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: Yes
• Has Fobs: No