Information card for entry 7715852

Structure parameters

• Formula: C22 H28 Cl3 Fe N4 O6
• Calculated formula: C22 H28 Cl3 Fe N4 O6
• SMILES: [Fe]1234(Oc5ccc(Cl)cc5C=[N]1CC[NH]3CC)Oc1c(C=[N]2CC[NH]4CC)cc(Cl)cc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: The role of intermolecular interactions in [Fe(X-salEen)₂]ClO₄ spin crossover complexes.
• Authors of publication: Bento, Marcos A.; Gomes, Tiago; Martins, Frederico F.; Gil, Adrià; Ferreira, Liliana P.; Barroso, Sónia; Gomes, Clara S. B.; Garcia, Yann; Martinho, Paulo N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 20
• Pages of publication: 8791 - 8802
• a: 9.8405 ± 0.0005 Å
• b: 22.8166 ± 0.0009 Å
• c: 11.9228 ± 0.0006 Å
• α: 90°
• β: 104.146 ± 0.002°
• γ: 90°
• Cell volume: 2595.8 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0627
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No