Information card for entry 4304506

Structure parameters

• Formula: C25 H40 Fe N4 Na O9 S
• Calculated formula: C25 H40 Fe N4 Na O9 S
• SMILES: c1(ccccc1)S[Fe]([n]1ccn(c1)[Na]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)[O]1CCCC1)(N=O)N=O
• Title of publication: New Members of a Class of Dinitrosyliron Complexes (DNICs): Interconversion and Spectroscopic Discrimination of the Anionic {Fe(NO)2}9[(NO)2Fe(C3H3N2)2]- and [(NO)2Fe(C3H3N2)(SR)]- (C3H3N2= Deprotonated Imidazole; R =tBu, Et, Ph)
• Authors of publication: Hsiao-Wen Huang; Chih-Chin Tsou; Ting-Shen Kuo; Wen-Feng Liaw
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 2196 - 2204
• a: 9.4277 ± 0.0003 Å
• b: 15.2021 ± 0.0005 Å
• c: 22.2729 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3192.17 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1271
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No