Information card for entry 7019107

Structure parameters

• Formula: C16 H16 Cl Fe N6 O4 S4
• Calculated formula: C16 H16 Cl Fe N6 O4 S4
• SMILES: c1cccc2C=[N]3N=C(S[Fe]453([n]12)[n]1ccccc1C=[N]4N=C(S5)SC)SC.[O-]Cl(=O)(=O)=O
• 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: 33.4374 ± 0.0017 Å
• b: 8.858 ± 0.0004 Å
• c: 14.8651 ± 0.001 Å
• α: 90°
• β: 90.851 ± 0.005°
• γ: 90°
• Cell volume: 4402.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No