Information card for entry 7114696

Structure parameters

• Formula: C70 H90 Cu N8 O6
• Calculated formula: C70 H90 Cu N8 O6
• SMILES: c12[nH]c(c([n]1[Cu]1(Oc3c2cc(cc3C(C)(C)C)C(C)(C)C)[n]2c([nH]c(c2c2ccccc2)c2ccccc2)c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)c1ccccc1)c1ccccc1.CN(C)C=O.CN(C=O)C.CN(C)C=O.CN(C)C=O
• Title of publication: A phenoxyl radical complex of copper(ii)
• Authors of publication: Benisvy, Laurent; Blake, Alexander J.; Davies, E. Stephen; Garner, C. David; McMaster, Jonathan; Wilson, Claire; Collison, David; McInnes, Eric J. L.; Whittaker, Gavin
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 18
• Pages of publication: 1824
• a: 29.09 ± 0.002 Å
• b: 13.2462 ± 0.0009 Å
• c: 18.63 ± 0.001 Å
• α: 90°
• β: 112.506 ± 0.001°
• γ: 90°
• Cell volume: 6632 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No