Information card for entry 4075391

Structure parameters

• Formula: C30 H16 Fe2 N2 O14
• Calculated formula: C30 H16 Fe2 N2 O14
• SMILES: [Fe]123(C#[O])(C#[O])(C#[O])[C]4([C@@H](OC(=O)c5ccc(N(=O)=O)cc5)[C@H](OC(=O)c5ccc(N(=O)=O)cc5)[C]56[Fe]78(C#[O])(C#[O])(C#[O])[CH]5=[CH]7[CH]=68)=[CH]1[CH]2=[CH]34.[Fe]123(C#[O])(C#[O])(C#[O])[C]4([C@H](OC(=O)c5ccc(N(=O)=O)cc5)[C@@H](OC(=O)c5ccc(N(=O)=O)cc5)[C]56[Fe]78(C#[O])(C#[O])(C#[O])[CH]5=[CH]7[CH]=68)=[CH]1[CH]2=[CH]34
• Title of publication: Generation and Trapping of Radicals Derived from Cyclobutadieneiron Tricarbonyl
• Authors of publication: Byers, Jeffrey H.; Sontum, Stephen F.; Dimitrova, Tina S.; Huque, Sumaya; Zegarelli, Benjamin M.; Zhang, Yong; Jasinski, Jerry P.; Butcher, Raymond J.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 15
• Pages of publication: 3787
• a: 9.248 ± 0.003 Å
• b: 11.433 ± 0.003 Å
• c: 14.689 ± 0.004 Å
• α: 104.22 ± 0.005°
• β: 102.548 ± 0.005°
• γ: 94.062 ± 0.005°
• Cell volume: 1456.8 ± 0.7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No