Information card for entry 4303356

Structure parameters

• Formula: C48 H38 F2 Fe N3 O4 P2
• Calculated formula: C48 H38 F2 Fe N3 O4 P2
• SMILES: [Fe](N=O)(N=O)(Oc1ccc(F)cc1)Oc1ccc(F)cc1.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 24.258 ± 0.002 Å
• b: 9.7728 ± 0.0009 Å
• c: 17.423 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4130.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No