Information card for entry 7005668

Structure parameters

• Formula: C28 H22 Br2 Fe N6 O3
• Calculated formula: C28 H22 Br2 Fe N6 O3
• SMILES: c1cccc2C=[N]3[Fe]45([n]12)([n]1ccccc1C=[N]4N=C(c1c(cccc1)Br)O5)OC(=N3)c1c(cccc1)Br.CC(=O)OCC
• Title of publication: Hydrazone chelators for the treatment of iron overload disorders: iron coordination chemistry and biological activity.
• Authors of publication: Bernhardt, Paul V.; Chin, Piao; Sharpe, Philip C.; Richardson, Des R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 30
• Pages of publication: 3232 - 3244
• a: 13.833 ± 0.003 Å
• b: 14.191 ± 0.003 Å
• c: 16.863 ± 0.002 Å
• α: 69.8 ± 0.01°
• β: 89.23 ± 0.01°
• γ: 64.05 ± 0.02°
• Cell volume: 2756 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.2005
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.1962
• Weighted residual factors for all reflections included in the refinement: 0.2568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No