Information card for entry 7061698

Structure parameters

• Formula: C20 H24 Fe N5 O5
• Calculated formula: C20 H24 Fe N5 O5
• SMILES: [Fe]123(Oc4c(OCC)cccc4C=[N]1CC[N]2=Cc1cccc(c1O3)OCC)([OH2])N=N#N
• Title of publication: Synthesis, characterization and multi-dimensional application approach for two distinctive tetra nuclear, first-time reported, Fe3+/Hg2+ and Fe3+/Cd2+ clusters from a new Fe3+ containing metalloligand
• Authors of publication: Laha, Soumik; Sathapathi, Dibyendu; Das, Mainak; Das, Manik; Ray, Partha Pratim; Bag, Arijit; Samanta, Bidhan Chandra; Das, Uttam Kumar; Maity, Tithi
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 35
• Pages of publication: 16730 - 16742
• a: 12.7602 ± 0.0005 Å
• b: 13.8269 ± 0.0005 Å
• c: 23.4103 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4130.4 ± 0.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No