Information card for entry 4325057

Structure parameters

• Formula: C11 H14 Br N O2
• Calculated formula: C11 H14 Br N O2
• SMILES: Oc1c(cc(cc1Br)C(C)(C)C)/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: 13.8459 ± 0.0004 Å
• b: 13.9486 ± 0.0004 Å
• c: 24.8103 ± 0.0007 Å
• α: 90°
• β: 99.796 ± 0.002°
• γ: 90°
• Cell volume: 4721.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: C -1
• Hall space group symbol: -P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No