Information card for entry 7027749

Structure parameters

• Formula: C23 H22 Cd N6 O8
• Calculated formula: C23 H22 Cd N6 O8
• SMILES: [Cd]1234(ON(=O)=O)([O]=N(=O)O1)[n]1c5cccc1C=[N]2c1ccccc1OCC[NH]3CCOc1ccccc1[N]4=C5
• 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: 7.9479 ± 0.0013 Å
• b: 12.605 ± 0.002 Å
• c: 23.682 ± 0.004 Å
• α: 90°
• β: 95.467 ± 0.018°
• γ: 90°
• Cell volume: 2361.7 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No