Information card for entry 7019109

Structure parameters

• Formula: C19 H21 Fe N6 O2 S4
• Calculated formula: C16 H15 Fe N6 O S4
• SMILES: c1cccc2C(=O)N3N=C(S[Fe]453([n]12)[n]1ccccc1C=[N]4N=C(S5)SC)SC
• 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: 36.376 ± 0.005 Å
• b: 36.376 ± 0.005 Å
• c: 9.342 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10705 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1707
• Residual factor for significantly intense reflections: 0.0933
• Weighted residual factors for significantly intense reflections: 0.216
• Weighted residual factors for all reflections included in the refinement: 0.2546
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No