Information card for entry 4130049

Structure parameters

• Formula: C39 H27 N O3
• Calculated formula: C39 H27 N O3
• SMILES: c1(ccc(cc1)c1cc(ccc1)C=O)N(c1ccc(cc1)c1cc(ccc1)C=O)c1ccc(cc1)c1cc(ccc1)C=O
• Title of publication: Molecular Cage Impregnated Palladium Nanoparticles: Efficient, Additive-Free Heterogeneous Catalysts for Cyanation of Aryl Halides.
• Authors of publication: Mondal, Bijnaneswar; Acharyya, Koushik; Howlader, Prodip; Mukherjee, Partha Sarathi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 5
• Pages of publication: 1709 - 1716
• a: 8.5877 ± 0.001 Å
• b: 12.6416 ± 0.0014 Å
• c: 14.4046 ± 0.0016 Å
• α: 109.408 ± 0.003°
• β: 101.699 ± 0.003°
• γ: 100.565 ± 0.003°
• Cell volume: 1390.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.07
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No