Information card for entry 7054549

Structure parameters

• Formula: C4 H16.86 Fe2 N12 O8.43 S5
• Calculated formula: C4 H16 Fe2 N12 O8.43 S5
• Title of publication: Nitrosyl iron complexes with enhanced NO donating ability: synthesis, structure and properties of a new type of salt with the DNIC cations [Fe(SC(NH2)2)2(NO)2]+
• Authors of publication: Sanina, Nataliya A.; Aldoshin, Sergey M.; Shmatko, Natal'ya Yu.; Korchagin, Denis V.; Shilov, Gennadii V.; Knyazkina, Ekaterine V.; Ovanesyan, Nikolay S.; Kulikov, Alexander V.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 1022
• a: 12.6104 ± 0.0002 Å
• b: 10.35013 ± 0.00019 Å
• c: 37.1231 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4845.28 ± 0.16 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No