Information card for entry 7005475

Structure parameters

• Chemical name: Iodo-2-mercaptopyrimidine-dinitrosyl-iron(-I) diethylether
• Formula: C8 H14 Fe I N4 O3 S
• Calculated formula: C8 H14 Fe I N4 O3 S
• SMILES: I[Fe]([SH]c1ncccn1)(N=O)N=O.O(CC)CC
• 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: 7.0648 ± 0.0004 Å
• b: 11.4932 ± 0.0007 Å
• c: 18.8432 ± 0.001 Å
• α: 90°
• β: 91.237 ± 0.007°
• γ: 90°
• Cell volume: 1529.66 ± 0.15 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No