Information card for entry 7007766

Structure parameters

• Formula: C20 H26 N4 O9
• Calculated formula: C20 H26 N4 O9
• SMILES: c12c3cccc1c1cccc(c1o2)C[NH2+]CCOCCOCC[NH2+]C3.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Dioxadiaza- and trioxadiaza-macrocycles containing one dibenzofuran unit selective for cadmium.
• Authors of publication: Li, Feng; Delgado, Rita; Drew, Michael G. B.; Félix, Vítor
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 45
• Pages of publication: 5396 - 5403
• a: 20.845 ± 0.002 Å
• b: 12.2298 ± 0.0013 Å
• c: 17.2467 ± 0.0018 Å
• α: 90°
• β: 95.285 ± 0.009°
• γ: 90°
• Cell volume: 4378 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.122
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No