Information card for entry 4308844

Structure parameters

• Formula: C28 H21 Br4 Fe N4 O4
• Calculated formula: C28 H21 Br4 Fe N4 O4
• SMILES: [Fe]1234([N](Cc5c(O2)c(Br)cc(Br)c5)(CC(=O)O4)Cc2cc(Br)cc(Br)c2O3)[n]2ccccc2c2[n]1cccc2.N#CC
• Title of publication: A Phenolate-Induced Trans Influence: Crystallographic Evidence for Unusual Asymmetric Coordination of an α-Diimine in Ternary Complexes of Iron(III) Possessing Biologically Relevant Hetero-Donor N-Centered Tripodal Ligands
• Authors of publication: Musa S. Shongwe; Catherine H. Kaschula; Michael S. Adsetts; Eric W. Ainscough; Andrew M. Brodie; Michael J. Morris
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 3070 - 3079
• a: 10.7294 ± 0.0006 Å
• b: 11.2504 ± 0.0006 Å
• c: 12.9565 ± 0.0008 Å
• α: 95.776 ± 0.001°
• β: 96.792 ± 0.001°
• γ: 104.767 ± 0.001°
• Cell volume: 1487.71 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No