Information card for entry 4516226

Structure parameters

• Formula: C16 H12 N2 O
• Calculated formula: C16 H12 N2 O
• SMILES: O(c1ccc2c(c1)ccn1c2nc2c1cccc2)C
• Title of publication: Rhodium-Catalyzed Annulative Coupling Using Vinylene Carbonate as an Oxidizing Acetylene Surrogate
• Authors of publication: Ghosh, Koushik; Nishii, Yuji; Miura, Masahiro
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 11455
• a: 14.3719 ± 0.0006 Å
• b: 6.4267 ± 0.0003 Å
• c: 25.3093 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2337.67 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0499
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No