Information card for entry 7060765

Structure parameters

• Formula: C22 H33 Cl3 Fe N3 O
• Calculated formula: C22 H28 Cl3 Fe N3 O
• Title of publication: Polypyridyl iron(iii) complexes containing long alkyl chains: synthesis, characterization, DFT calculations and biological activity
• Authors of publication: Melotti, Marcelo; S. S. Paqui, Matheus; Amorim, André L.; P. de Paula, Carla; Rocha, Marina C.; Malavazi, Iran; Cunha, Anderson; S. Santana, Francielli; Ribeiro, Ronny R.; Gariani, Rogério A.; Mendes, Samuel R.; Xavier, Fernando R.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 29
• Pages of publication: 12902 - 12914
• a: 11.0933 ± 0.0005 Å
• b: 18.934 ± 0.0009 Å
• c: 12.1126 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2544.1 ± 0.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No