Information card for entry 7037996

Structure parameters

• Formula: C18 H12 Br2 Cu N4 O2
• Calculated formula: C18 H12 Br2 Cu N4 O2
• SMILES: c12O[Cu]3([n]4c(cc[nH]4)c2cccc1Br)Oc1c(Br)cccc1c1cc[nH][n]31
• Title of publication: Contributions of inner and outer coordination sphere bonding in determining the strength of substituted phenolic pyrazoles as copper extractants.
• Authors of publication: Healy, Mary R.; Roebuck, James W.; Doidge, Euan D.; Emeleus, Lucy C.; Bailey, Philip J.; Campbell, John; Fischmann, Adam J.; Love, Jason B.; Morrison, Carole A.; Sassi, Thomas; White, David J.; Tasker, Peter A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 7
• Pages of publication: 3055 - 3062
• a: 9.78868 ± 0.00007 Å
• b: 15.40415 ± 0.00013 Å
• c: 17.09116 ± 0.00014 Å
• α: 90°
• β: 90.7481 ± 0.0007°
• γ: 90°
• Cell volume: 2576.89 ± 0.04 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.025
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for all reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9917
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No