Information card for entry 4332819

Structure parameters

• Formula: C16 H14 Fe N5 O3 S
• Calculated formula: C16 H14 Fe N5 O3 S
• SMILES: [Fe](Sc1ccccc1NC(=O)c1ccccc1)(N=O)(N=O)[n]1c[nH]cc1
• Title of publication: Neutral {Fe(NO)2}9Dinitrosyliron Complex (DNIC) [(SC6H4-o-NHCOPh)(Im)Fe(NO)2] (Im = Imidazole): Interconversion among the Anionic/Neutral {Fe(NO)2}9DNICs and Roussin's Red Ester
• Authors of publication: Tsai, Ming-Li; Liaw, Wen-Feng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 6583 - 6585
• a: 8.4094 ± 0.0006 Å
• b: 10.3829 ± 0.0007 Å
• c: 11.2069 ± 0.0007 Å
• α: 68.402 ± 0.001°
• β: 82.454 ± 0.002°
• γ: 89.616 ± 0.002°
• Cell volume: 901.02 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0919
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No