Information card for entry 1542893

Structure parameters

• Formula: C22 H28 Br2 Cl Fe N4 O6
• Calculated formula: C22 H28 Br2 Cl Fe N4 O6
• SMILES: Brc1ccc2O[Fe]345(Oc6c(C=[N]5CC[NH]4CC)cc(Br)cc6)[N](=Cc2c1)CC[NH]3CC.Cl(=O)(=O)(=O)[O-]
• Title of publication: Dynamic spin interchange in a tridentate Fe(iii) Schiff-base compound
• Authors of publication: Vicente, Ana I.; Joseph, Abhinav; Ferreira, Liliana P.; de Deus Carvalho, Maria; Rodrigues, Vítor H. N.; Duttine, Mathieu; Diogo, Hermínio P.; Minas da Piedade, Manuel E.; Calhorda, Maria José; Martinho, Paulo N.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4251
• a: 11.931 ± 0.003 Å
• b: 12.17 ± 0.003 Å
• c: 19.166 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2782.9 ± 1.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1583
• Residual factor for significantly intense reflections: 0.1001
• Weighted residual factors for significantly intense reflections: 0.2984
• Weighted residual factors for all reflections included in the refinement: 0.3515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No