Information card for entry 7019108

Structure parameters

• Formula: C39 H33 Cl2 Fe N12 O8 S5
• Calculated formula: C39 H33 Cl2 Fe N12 O8 S5
• Title of publication: Heterocyclic dithiocarbazate iron chelators: Fe coordination chemistry and biological activity.
• Authors of publication: Basha, Maram T.; Chartres, Jy D.; Pantarat, Namfon; Akbar Ali, Mohammad; Mirza, Aminul Huq; Kalinowski, Danuta S.; Richardson, Des R.; Bernhardt, Paul V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 21
• Pages of publication: 6536 - 6548
• a: 7.9883 ± 0.0003 Å
• b: 14.5465 ± 0.0007 Å
• c: 20.3055 ± 0.0009 Å
• α: 89.484 ± 0.004°
• β: 82.777 ± 0.004°
• γ: 84.06 ± 0.004°
• Cell volume: 2328.22 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No