Information card for entry 7115308

Structure parameters

• Formula: C48 H39 N O4
• Calculated formula: C48 H39 N O4
• SMILES: n1(=O)ccc2ccccc2c1c1c(OC)ccc2c(c(c(c(c12)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O=C(OCC)C
• Title of publication: Rhodium-catalyzed direct coupling of biaryl pyridine derivatives with internal alkynes
• Authors of publication: Jun Zheng; Shu-Li You
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 8204
• a: 11.0511 ± 0.0018 Å
• b: 14.426 ± 0.002 Å
• c: 22.603 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3603.4 ± 1 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No