Information card for entry 7056580

Structure parameters

• Formula: C12 H9 N O
• Calculated formula: C12 H9 N O
• SMILES: n1(cc(c2c1cccc2)C=O)CC#C
• Title of publication: Palladacycles having normal and spiro chelate rings designed from bi- and tridentate ligands with indole core: structure, synthesis and applications as catalysts
• Authors of publication: Singh, Ajai kumar; Singh, Mahabir Pratap; Saleem, Fariha; Pal, Ram Sahay
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 19
• Pages of publication: 11342 - 11352
• a: 8.5285 ± 0.0018 Å
• b: 15.89 ± 0.003 Å
• c: 7.5691 ± 0.0016 Å
• α: 90°
• β: 114.881 ± 0.003°
• γ: 90°
• Cell volume: 930.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No