Information card for entry 7005286

Structure parameters

• Formula: C28 H48 Cl2 Cu2 N4 O10
• Calculated formula: C28 H46 Cl2 Cu2 N4 O10
• SMILES: [Cu]123(Cl)[NH]4Cc5ccc(C[NH]6[Cu]7(Cl)([NH](Cc8ccc(C[NH]2CC[O]1CC4)cc8)CC[O]7CC6)OC(=O)CCC(=O)O3)cc5.O.O.O.O
• Title of publication: Dicopper(ii) complexes of a new di-para-xylyldioxatetraazamacrocycle and cascade species with dicarboxylate anions: thermodynamics and structural properties
• Authors of publication: Sílvia Carvalho; Rita Delgado; Michael G. B. Drew; Vítor Félix
• Journal of publication: Dalton Transactions
• Year of publication: 2007
• Journal issue: 23
• Pages of publication: 2431
• a: 19.2 ± 0.02 Å
• b: 9.219 ± 0.011 Å
• c: 20.23 ± 0.02 Å
• α: 90°
• β: 94.08 ± 0.01°
• γ: 90°
• Cell volume: 3572 ± 7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No