Information card for entry 7027752

Structure parameters

• Formula: C23 H26 Cd N6 O8
• Calculated formula: C23 H26 Cd N6 O8
• SMILES: [Cd]1234(ON(=[O]1)=O)(ON(=O)=O)[n]1c5cccc1C[NH]4c1ccccc1OCC[NH]3CCOc1ccccc1[NH]2C5
• Title of publication: Zinc and cadmium complexes of an 18-membered N4O2 oxaaza-Schiff base macrocycle and the corresponding reduced form †
• Authors of publication: Adams, Harry; Bastida, Rufina; Fenton, David E.; Macías, Alejandro; Spey, Sharon E.; Valencia, Laura
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 23
• Pages of publication: 4131
• a: 11.891 ± 0.005 Å
• b: 12.824 ± 0.006 Å
• c: 16.724 ± 0.007 Å
• α: 90°
• β: 105.48 ± 0.03°
• γ: 90°
• Cell volume: 2457.7 ± 1.9 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: 0.1153
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.2119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No