Information card for entry 7062541

Structure parameters

• Chemical name: FETNESAL
• Formula: C33 H39 Fe N4 O6
• Calculated formula: C33 H39 Fe N4 O6
• SMILES: [Fe]12345Oc6c(C=[N]4CCN(CC[N]5=Cc4cccc(OCC)c4O3)CC[N]1=Cc1cccc(OCC)c1O2)cccc6OCC
• Title of publication: A tripodal imine-derived Fe(iii) complex for the fluorescence recognition of Mg(ii) via green emission: crystal structure, photophysical interactions and DFT studies
• Authors of publication: Das, Jayanta; Maji, Sangita; Mandal, Prasenjit; Ghosh, Subhasis; Das, Debasis
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 29
• Pages of publication: 13776 - 13782
• a: 13.17 Å
• b: 13.176 Å
• c: 13.207 Å
• α: 60.41°
• β: 60.41°
• γ: 60.46°
• Cell volume: 1636.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No