Information card for entry 4303352

Structure parameters

• Formula: C25 H40 Fe N4 Na O10
• Calculated formula: C25 H40 Fe N4 Na O10
• SMILES: c1[n]([Fe](N=O)(N=O)Oc2ccccc2)ccn1[Na]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)[O]1CCCC1
• Title of publication: Relative Binding Affinity of Thiolate, Imidazolate, Phenoxide, and Nitrite Toward the {Fe(NO)2} Motif of Dinitrosyl Iron Complexes (DNICs): The Characteristic Pre-Edge Energy of {Fe(NO)2}9DNICs
• Authors of publication: Tsai, Ming-Che; Tsai, Fu-Te; Lu, Tsai-Te; Tsai, Ming-Li; Wei, Yin-Ching; Hsu, I-Jui; Lee, Jyh-Fu; Liaw, Wen-Feng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Journal issue: 19
• Pages of publication: 9579 - 9591
• a: 14.149 ± 0.002 Å
• b: 13.65 ± 0.002 Å
• c: 17.134 ± 0.003 Å
• α: 90°
• β: 110.641 ± 0.002°
• γ: 90°
• Cell volume: 3096.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1359
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No