Information card for entry 4105427

Structure parameters

• Formula: C26 H26 Cd N10 O9
• Calculated formula: C26 H26 Cd N10 O9
• SMILES: [Cd]1234([n]5cc6CNC(=O)NCc7c[n]3c(c3ccc(CNC(=O)NCc8c[n]1c(c5cc6)cc8)c[n]23)cc7)([OH2])ON(=[O]4)=O.N(=O)(=O)[O-]
• Title of publication: Macrocycles with Switchable exo/endo Metal Binding Sites
• Authors of publication: Lei-lei Tian; Chun Wang; Sandipan Dawn; Mark D. Smith; Jeanette A. Krause; Linda S. Shimizu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 17620 - 17629
• a: 9.443 ± 0.0008 Å
• b: 21.3341 ± 0.0018 Å
• c: 27.253 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5490.3 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No