Information card for entry 4325061

Structure parameters

• Formula: C7 H6 Br N O2
• Calculated formula: C7 H6 Br N O2
• SMILES: c1(O)c(cccc1Br)/C=N/O
• Title of publication: Using the Outer Coordination Sphere to Tune the Strength of Metal Extractants
• Authors of publication: Ross S. Forgan; Benjamin D. Roach; Peter A. Wood; Fraser J. White; John Campbell; David K. Henderson; Eduardo Kamenetzky; Fiona E. McAllister; Simon Parsons; Elna Pidcock; Patricia Richardson; Ronald M. Swart; Peter A. Tasker
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 4515 - 4522
• a: 13.2519 ± 0.0004 Å
• b: 3.9616 ± 0.0001 Å
• c: 14.4954 ± 0.0005 Å
• α: 90°
• β: 91.832 ± 0.002°
• γ: 90°
• Cell volume: 760.6 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No