Information card for entry 7018245

Structure parameters

• Formula: C19 H19 N3
• Calculated formula: C19 H19 N3
• SMILES: n1ccccc1c1nc(cc(c1)C(C)(C)C)c1ncccc1
• Title of publication: 2,2':6',2''-Terpyridine substituted in the 4'-position by the solubilizing and sterically demanding tert-butyl group: a surprisingly new ligand.
• Authors of publication: Constable, Edwin C.; Hostettler, Nik; Housecroft, Catherine E.; Kopecky, Peter; Neuburger, Markus; Zampese, Jennifer A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 10
• Pages of publication: 2890 - 2897
• a: 12.2325 ± 0.0014 Å
• b: 10.0731 ± 0.0011 Å
• c: 13.1592 ± 0.0014 Å
• α: 90°
• β: 108.435 ± 0.005°
• γ: 90°
• Cell volume: 1538.3 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• 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: 0.1008
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections: 0.126
• Weighted residual factors for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.0455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No