Information card for entry 7126496

Structure parameters

• Formula: C14 H30 Cl4 Fe N4 O4
• Calculated formula: C14 H30 Cl4 Fe N4 O4
• SMILES: [Fe](Cl)(Cl)(Cl)([N]12CC[N+](CC2)(C)CC1)[N]12CC[N+](C)(CC1)CC2.Cl(=O)(=O)(=O)[O-]
• Title of publication: A large axial magnetic anisotropy in trigonal bipyramidal Fe(ii).
• Authors of publication: Hay, Moya A.; Sarkar, Arup; Craig, Gavin A.; Marriott, Katie E. R.; Wilson, Claire; Rajaraman, Gopalan; Murrie, Mark
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 50
• Pages of publication: 6826 - 6829
• a: 12.504 ± 0.003 Å
• b: 12.83 ± 0.003 Å
• c: 13.185 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2115.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No