Information card for entry 7247684

Structure parameters

• Formula: C31 H40 Br2 N4 O Pd
• Calculated formula: C31 H40 Br2 N4 O Pd
• Title of publication: Plausible PEPPSI catalysts for direct C–H functionalization of five-membered heterocyclic bioactive motifs: synthesis, spectral, X-ray crystallographic characterizations and catalytic activity
• Authors of publication: Bensalah, Donia; Mansour, Lamjed; Sauthier, Mathieu; Gurbuz, Nevin; Özdemir, Ismail; Beji, Lotfi; Gatri, Rafik; Hamdi, Naceur
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 45
• Pages of publication: 31386 - 31410
• a: 24.7681 ± 0.0012 Å
• b: 15.3486 ± 0.0011 Å
• c: 17.0756 ± 0.0011 Å
• α: 90°
• β: 100.464 ± 0.004°
• γ: 90°
• Cell volume: 6383.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No