Information card for entry 7034966

Structure parameters

• Formula: C26 H18 Br4 Cu N4 O2
• Calculated formula: C26 H18 Br4 Cu N4 O2
• SMILES: c12ccccc1oc(c1cc(Br)c(N)cc1)[n]2[Cu]([n]1c2ccccc2oc1c1cc(Br)c(N)cc1)(Br)Br
• Title of publication: Crystal structures of benzoxazolyl-copper(iii,ii,i) complexes and investigation of Cu(ii)-mediated aryl carbon-hydrogen bromination.
• Authors of publication: Wang, Lianke; Zhou, Hongping; Wu, Jieying; Tian, Yupeng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 21
• Pages of publication: 9921 - 9926
• a: 7.974 ± 0.005 Å
• b: 9.06 ± 0.005 Å
• c: 9.663 ± 0.005 Å
• α: 81.395 ± 0.005°
• β: 73.778 ± 0.005°
• γ: 83.536 ± 0.005°
• Cell volume: 660.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1036
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No