Information card for entry 7053438

Structure parameters

• Formula: C15 H13 N3 O
• Calculated formula: C15 H13 N3 O
• SMILES: OCc1nnn(c1)c1ccc(cc1)c1ccccc1
• 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: 9.0879 ± 0.0004 Å
• b: 9.1648 ± 0.0004 Å
• c: 29.408 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2449.36 ± 0.19 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No