Information card for entry 4069085

Structure parameters

• Formula: C20 H20 N2
• Calculated formula: C20 H20 N2
• SMILES: n1ccccc1c1nc(ccc1)c1ccc(cc1)C(C)(C)C
• Title of publication: Cyclometalation of 6-Phenyl-2,2′-Bipyridine and Iridium: Synthesis, Characterization, and Reactivity Studies
• Authors of publication: Young, Kenneth J. H.; Yousufuddin, Muhammed; Ess, Daniel H.; Periana, Roy A.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 12
• Pages of publication: 3395
• a: 20.242 ± 0.004 Å
• b: 8.8829 ± 0.0016 Å
• c: 8.883 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1597.2 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No