Information card for entry 7238681

Structure parameters

• Formula: C27 H18 Cl4 N2 O3
• Calculated formula: C27 H18 Cl4 N2 O3
• Title of publication: Oxidation of diclofenac catalyzed by manganese porphyrins: synthesis of novel diclofenac derivatives
• Authors of publication: Neves, Cláudia M. B.; Simões, Mário M. Q.; Domíngues, M.Rosário M.; Santos, Isabel C. M. S.; Neves, M.Graça P. M. S.; Paz, Filipe A. Almeida; Silva, Artur M. S.; Cavaleiro, José A. S.
• Journal of publication: RSC Advances
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 19
• Pages of publication: 7427
• a: 12.923 ± 0.004 Å
• b: 8.679 ± 0.003 Å
• c: 23.217 ± 0.007 Å
• α: 90°
• β: 102.312 ± 0.011°
• γ: 90°
• Cell volume: 2544.1 ± 1.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1766
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No