Information card for entry 7005472

Structure parameters

• Chemical name: Bis-(dinitrosyl-2-aminoethanethiol) hydrochloride S-bridged dinuclear iron(II)
• Formula: C4 H18 Cl2 Fe2 N6 O6 S2
• Calculated formula: C4 H18 Cl2 Fe2 N6 O6 S2
• SMILES: N(=O)[Fe]12(N=O)[S](CC[NH3+])[Fe]2(N=O)(N=O)[S]1CC[NH3+].O.[Cl-].O.[Cl-]
• 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: 6.6305 ± 0.0009 Å
• b: 7.9844 ± 0.0012 Å
• c: 9.7216 ± 0.0014 Å
• α: 106.336 ± 0.017°
• β: 90.782 ± 0.017°
• γ: 113.684 ± 0.016°
• Cell volume: 447.57 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No