Information card for entry 7053437

Structure parameters

• Formula: C16 H15 N3
• Calculated formula: C16 H15 N3
• SMILES: n1(nnc(c1)c1ccccc1)c1cc(cc(c1)C)C
• Title of publication: Unexpected metal-mediated oxidation of hydroxymethyl groups to coordinated carboxylate groups by bis-cyclometalated iridium(iii) centers
• Authors of publication: Beyer, Beatrice; Ulbricht, Christoph; Winter, Andreas; Hager, Martin D.; Hoogenboom, Richard; Herzer, Nicole; Baumann, Stefan O.; Kickelbick, Guido; Görls, Helmar; Schubert, Ulrich S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2622
• a: 10.983 ± 0.002 Å
• b: 10.056 ± 0.002 Å
• c: 12.375 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1366.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0515
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No