Information card for entry 7019106

Structure parameters

• Formula: C9 H11 N3 S2
• Calculated formula: C9 H11 N3 S2
• SMILES: c1cccc(C(=N\NC(=S)SC)\C)n1
• 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: 5.8633 ± 0.0005 Å
• b: 8.1483 ± 0.001 Å
• c: 11.7569 ± 0.0015 Å
• α: 81.909 ± 0.01°
• β: 79.334 ± 0.009°
• γ: 84.497 ± 0.008°
• Cell volume: 545.09 ± 0.11 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: 0.0999
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 0.826
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No