Information card for entry 4129882

Structure parameters

• Chemical name: '6-carbo[2,2-bis(hydroxymethyl)]butoxy-13-carbomethoxy-1,4,8,11-tetraazacyclotetradeca-4,6,11,13-tetraenato(2-)-k4N(1,4,8,11)copper(II)
• Formula: C19 H28 Cu N4 O6
• Calculated formula: C19 H28 Cu N4 O6
• SMILES: [Cu]123N4CC[N]1=CC(=CN3CC[N]2=CC(=C4)C(=O)OC)C(=O)OCC(CO)(CO)CC
• Title of publication: Macrocyclic Metal Complex-DNA Conjugates for Electrochemical Sensing of Single Nucleobase Changes in DNA.
• Authors of publication: Duprey, Jean-Louis H A; Carr-Smith, James; Horswell, Sarah L.; Kowalski, Jarosław; Tucker, James H. R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 3
• Pages of publication: 746 - 749
• a: 8.9733 ± 0.0003 Å
• b: 10.6271 ± 0.0003 Å
• c: 22.7977 ± 0.0007 Å
• α: 86.251 ± 0.001°
• β: 82.156 ± 0.001°
• γ: 79.364 ± 0.001°
• Cell volume: 2114.85 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No