Information card for entry 1520029

Structure parameters

• Formula: C7 H6 Br N O
• Calculated formula: C7 H6 Br N O
• SMILES: Brc1c(C(=O)N)cccc1
• 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: 5.0263 ± 0.0006 Å
• b: 10.9683 ± 0.0015 Å
• c: 13.3113 ± 0.0014 Å
• α: 90°
• β: 93.465 ± 0.003°
• γ: 90°
• Cell volume: 732.51 ± 0.15 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0227
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No