Information card for entry 7021069

Structure parameters

• Formula: C22 H36 Cl2 N6 O16
• Calculated formula: C22 H34 Cl2 N6 O16
• Title of publication: Cyclen derivatives with two trans-methylnitrophenolic pendant arms: a structural study of their copper(ii) and zinc(ii) complexes.
• Authors of publication: Esteves, Catarina V.; Lima, Luís M P; Mateus, Pedro; Delgado, Rita; Brandão, Paula; Félix, Vítor
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 17
• Pages of publication: 6149 - 6160
• a: 8.6397 ± 0.0003 Å
• b: 9.7922 ± 0.0004 Å
• c: 18.6551 ± 0.0009 Å
• α: 100.664 ± 0.003°
• β: 99.99 ± 0.003°
• γ: 100.033 ± 0.002°
• Cell volume: 1492.37 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No