Information card for entry 1520034

Structure parameters

• Formula: C7 H6 Br N O
• Calculated formula: C7 H6 Br N O
• SMILES: Brc1ccc(cc1)C(=O)N
• Title of publication: Highly active, chemo- and enantioselective Pt-SPO catalytic systems for the synthesis of aromatic carboxamides
• Authors of publication: Gulyás, Henrik; Rivilla, Ivan; Curreli, Simona; Freixa, Zoraida; van Leeuwen, Piet W. N. M.
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 3822
• a: 4.92 ± 0.0007 Å
• b: 5.3316 ± 0.0008 Å
• c: 27.538 ± 0.005 Å
• α: 90°
• β: 93.562 ± 0.006°
• γ: 90°
• Cell volume: 721 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0439
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No