Information card for entry 7005474

Structure parameters

• Chemical name: Bis[(μ-pyrimidine-2-thionate)dinitrosyl-iron]
• Formula: C8 H8 Fe2 N8 O4 S2
• Calculated formula: C8 H8 Fe2 N8 O4 S2
• SMILES: N(=O)[Fe]12(N=O)[S](c3ncccn3)[Fe]2(N=O)(N=O)[S]1c1ncccn1
• Title of publication: Developing iron nitrosyl complexes as NO donor prodrugs.
• Authors of publication: Dillinger, Sandra A. T.; Schmalle, Helmut W.; Fox, Thomas; Berke, Heinz
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 32
• Pages of publication: 3562 - 3571
• a: 6.4219 ± 0.0013 Å
• b: 7.626 ± 0.002 Å
• c: 8.345 ± 0.002 Å
• α: 75.61 ± 0.03°
• β: 80.83 ± 0.03°
• γ: 85.15 ± 0.03°
• Cell volume: 390.37 ± 0.17 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No