Information card for entry 4347405

Structure parameters

• Formula: C21 H17 B I N3
• Calculated formula: C21 H17 B I N3
• SMILES: Ic1ccc([B](c2cccc[nH+]2)(c2ccccn2)c2ccccn2)cc1
• Title of publication: "Third-Generation"-Type Functional Tris(2-pyridyl)borate Ligands and Their Transition-Metal Complexes.
• Authors of publication: Jeong, So Yi; Lalancette, Roger A.; Lin, Huina; Lupinska, Patrycja; Shipman, Patrick O.; John, Alexandra; Sheridan, John B.; Jäkle, Frieder
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 3605 - 3615
• a: 11.4562 ± 0.0003 Å
• b: 9.2595 ± 0.0002 Å
• c: 17.809 ± 0.0004 Å
• α: 90°
• β: 97.476 ± 0.001°
• γ: 90°
• Cell volume: 1873.1 ± 0.08 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: 0.0376
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No