Information card for entry 7034964

Structure parameters

• Formula: C26 H16 Br7 Cu N4 O2
• Calculated formula: C26 H16 Br7 Cu N4 O2
• SMILES: Brc1cc(c2oc3c(n2)cccc3)cc(Br)c1N.Brc1c(c(Br)cc(c2oc3ccccc3[n]2[Cu](Br)(Br)Br)c1)N
• 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: 7.402 ± 0.005 Å
• b: 21.994 ± 0.005 Å
• c: 19.692 ± 0.005 Å
• α: 90 ± 0.005°
• β: 100.11 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3156 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No