Information card for entry 7005664

Structure parameters

• Formula: C13 H14 Br N3 O3
• Calculated formula: C13 H14 Br N3 O3
• SMILES: c1cccc(/C=N/NC(=O)c2c(cccc2)Br)n1.O.O
• 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: 26.311 ± 0.003 Å
• b: 26.311 ± 0.003 Å
• c: 11.27 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6756.6 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.2601
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No