Information card for entry 7005285

Structure parameters

• Formula: C30 H46 Cu2 N4 O18
• Calculated formula: C30 H40 Cu2 N4 O18
• SMILES: [Cu]123([NH]4CCOCCNCc5ccc(C[NH]([Cu]67([O]=C(C(=[O]1)O6)O3)OC(=O)C(=O)O7)CCOCCNCc1ccc(C4)cc1)cc5)OC(=O)C(=O)O2.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: 11.211 ± 0.015 Å
• b: 12.976 ± 0.017 Å
• c: 13.812 ± 0.018 Å
• α: 90°
• β: 110.18 ± 0.01°
• γ: 90°
• Cell volume: 1886 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1446
• Residual factor for significantly intense reflections: 0.0995
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No