Information card for entry 7707356

Structure parameters

• Formula: C52 H52 Br2 Fe N4 O2
• Calculated formula: C52 H52 Br2 Fe N4 O2
• SMILES: c12c3cc(cc1C=[N]1c4ccccc4CCc4ccccc4/[NH+]=C/c4c5c(cc(c4)C(C)(C)C)C=[N](c4ccccc4CCc4ccccc4/[NH+]=C/3)[Fe]1(O2)(O5)Br)C(C)(C)C.[Br-]
• Title of publication: Coordination chemistry of [2 + 2] Schiff-base macrocycles derived from the dianilines [(2-NH₂C₆H₄)₂X] (X = CH₂CH₂, O): structural studies and ROP capability towards cyclic esters.
• Authors of publication: Wang, Kuiyuan; Prior, Timothy J.; Hughes, David L.; Arbaoui, Abdessamad; Redshaw, Carl
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 23
• Pages of publication: 8057 - 8069
• a: 14.2077 ± 0.0006 Å
• b: 27.6241 ± 0.0009 Å
• c: 15.1579 ± 0.0008 Å
• α: 90°
• β: 112.484 ± 0.006°
• γ: 90°
• Cell volume: 5496.9 ± 0.5 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No