Information card for entry 1545779

Structure parameters

• Formula: C19 H14 O2 Se2
• Calculated formula: C19 H14 O2 Se2
• SMILES: c1ccccc1[Se]c1c(c(ccc1)[Se]c1ccccc1)C(=O)O
• Title of publication: Ruthenium(II)-Catalyzed ortho-C-H Chalcogenation of Benzoic Acids via Weak O-Coordination: Synthesis of Chalcogenoxanthones.
• Authors of publication: Mandal, Anup; Dana, Suman; Sahoo, Harekrishna; Grandhi, Gowri Sankar; Baidya, Mahiuddin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 9
• Pages of publication: 2430 - 2433
• a: 10.126 ± 0.0003 Å
• b: 12.9083 ± 0.0003 Å
• c: 13.2893 ± 0.0004 Å
• α: 77.953 ± 0.001°
• β: 80.076 ± 0.001°
• γ: 82.458 ± 0.001°
• Cell volume: 1665.16 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No