Information card for entry 1520031

Structure parameters

• Formula: C22 H12 N2
• Calculated formula: C22 H12 N2
• SMILES: c1(c(ccc2ccccc12)C#N)c1c(ccc2ccccc12)C#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: 12.3869 ± 0.0006 Å
• b: 7.756 ± 0.0004 Å
• c: 16.0899 ± 0.0008 Å
• α: 90°
• β: 95.514 ± 0.003°
• γ: 90°
• Cell volume: 1538.65 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0888
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No