Information card for entry 4333514

Structure parameters

• Formula: C36 H30 Fe N5 O6 P2
• Calculated formula: C36 H30 Fe N5 O6 P2
• SMILES: [Fe](N=O)(N=O)(ON=O)ON=O.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: 11.6133 ± 0.0003 Å
• b: 16.3956 ± 0.0004 Å
• c: 19.5741 ± 0.0004 Å
• α: 79.605 ± 0.001°
• β: 87.326 ± 0.001°
• γ: 72.249 ± 0.001°
• Cell volume: 3491.21 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4303353
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No