Information card for entry 7238669

Structure parameters

• Formula: C17 H20 Br2 N2 Ni
• Calculated formula: C17 H20 Br2 N2 Ni
• Title of publication: Conformational analysis via calculations and NMR spectroscopy for isomers of the mono(imino)pyridine ligand, 2-{(2,6-Me2-C6H3)NC(i-Pr)}C5H4N
• Authors of publication: Dudley, Timothy J.; Beck, Jennifer E.; Santos, Earl E. P.; Johnston, Kathryn A.; Kassel, William S.; Dougherty, William G.; Boyko, Walter J.; Zubris, Deanna L.
• Journal of publication: RSC Advances
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 15
• Pages of publication: 6237
• a: 12.1735 ± 0.0008 Å
• b: 10.4551 ± 0.0007 Å
• c: 14.3322 ± 0.0009 Å
• α: 90°
• β: 100.548 ± 0.001°
• γ: 90°
• Cell volume: 1793.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No