Information card for entry 4308218

Structure parameters

• Formula: C25 H33 Fe N3 Na O9 S
• Calculated formula: C25 H33 Fe N3 Na O9 S
• SMILES: [Fe]1(Sc2ccccc2N1C(=O)c1ccccc1)(N=O)N=O.[Na]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
• Title of publication: Dinitrosyl Iron Complexes (DNICs) Containing S/N/O Ligation: Transformation of Roussin's Red Ester into the Neutral {Fe(NO)2}10DNICs
• Authors of publication: Ming-Li Tsai; Chung-Hung Hsieh; Wen-Feng Liaw
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 5110 - 5117
• a: 15.6698 ± 0.0007 Å
• b: 10.7097 ± 0.0005 Å
• c: 17.2643 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2897.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No