Information card for entry 7054550

Structure parameters

• Formula: C4 H16 Fe4 N16 O14 S8
• Calculated formula: C4 H16 Fe4 N16 O14 S8
• SMILES: C(N)(N)=[S][Fe](N=O)([S]=C(N)N)N=O.N(=O)[Fe]12(N=O)[S](S(=O)(=O)[O-])[Fe]2(N=O)(N=O)[S]1S(=O)(=O)[O-].C(N)(N)=[S][Fe](N=O)(N=O)[S]=C(N)N
• 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: 6.2712 ± 0.0003 Å
• b: 10.4132 ± 0.0005 Å
• c: 12.1912 ± 0.0005 Å
• α: 86.462 ± 0.004°
• β: 88.363 ± 0.004°
• γ: 87.613 ± 0.004°
• Cell volume: 793.65 ± 0.06 ų
• Cell temperature: 99.9 ± 0.2 K
• Ambient diffraction temperature: 99.9 ± 0.2 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: 0.0622
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No