Information card for entry 4125561

Structure parameters

• Common name: hv-03-203-DCE/heptane
• Chemical name: sarpong123
• Formula: C27 H25 N5 O Pd
• Calculated formula: C27 H25 N5 O Pd
• SMILES: c1cc2c3ccccc3[nH]c2c2C(=O)N3CCc4c5ccccc5[nH]c4[Pd]3(C#[N]C(C)(C)C)[n]12
• Title of publication: β-Carboline Amides as Intrinsic Directing Groups for C(sp(2))-H Functionalization.
• Authors of publication: Viart, Hélène M-F; Bachmann, Andreas; Kayitare, William; Sarpong, Richmond
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 3
• Pages of publication: 1325 - 1329
• a: 9.3852 ± 0.0003 Å
• b: 11.2499 ± 0.0005 Å
• c: 21.9773 ± 0.001 Å
• α: 90°
• β: 92.826 ± 0.003°
• γ: 90°
• Cell volume: 2317.6 ± 0.17 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: 0.0499
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No