Information card for entry 2203303

Structure parameters

• Formula: Fe4 H6 N8 O8 S3
• Calculated formula: Fe4 H6 N8 O8 S3
• SMILES: [Fe]12([Fe]3456([Fe](N=O)(N=O)([S]25)[S]6[Fe]3(N=O)(N=O)[S]14)N=O)(N=O)N=O.[NH4+].O
• Title of publication: Ammonium heptanitrosyltrithiotetraferrate monohydrate
• Authors of publication: Fallon, Gary D.; Martin, Lisandra L.; Wu, Bei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: i37 - i39
• a: 9.4373 ± 0.0001 Å
• b: 9.9388 ± 0.0001 Å
• c: 10.1736 ± 0.0002 Å
• α: 117.127 ± 0.0006°
• β: 101.332 ± 0.0007°
• γ: 101.069 ± 0.001°
• Cell volume: 788.17 ± 0.02 ų
• Cell temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes