Information card for entry 7021071

Structure parameters

• Formula: C44 H63 Cl Cu2 N12 O19
• Calculated formula: C44 H63 Cl Cu2 N12 O19
• 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: 21.9871 ± 0.0007 Å
• b: 16.3897 ± 0.0003 Å
• c: 16.9181 ± 0.0005 Å
• α: 90°
• β: 119.432 ± 0.001°
• γ: 90°
• Cell volume: 5309.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No