Information card for entry 7005662

Structure parameters

• Formula: C12 H14 N4 O3
• Calculated formula: C12 H14 N4 O3
• SMILES: c1cccc(/C=N/NC(=O)c2cccnc2)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: 6.42 ± 0.001 Å
• b: 8.001 ± 0.001 Å
• c: 12.943 ± 0.002 Å
• α: 87.76 ± 0.02°
• β: 76.47 ± 0.02°
• γ: 80.73 ± 0.01°
• Cell volume: 637.94 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No