Information card for entry 7120710

Structure parameters

• Formula: C29 H44 F6 Fe N6 O2 P
• Calculated formula: C29 H44 F6 Fe N6 O2 P
• SMILES: [Fe]12([N](=C(c3[n]1c(ccc3)C(=[N]2CCN(C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)(N=O)N=O.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Ligand-Based Reduction of Nitrate to Nitric Oxide Utilizing a Proton-Responsive Secondary Coordination Sphere.
• Authors of publication: Delgado, Mayra; Gilbertson, John D.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 8.3541 ± 0.0004 Å
• b: 12.2825 ± 0.0006 Å
• c: 16.8758 ± 0.0006 Å
• α: 80.311 ± 0.004°
• β: 85.323 ± 0.003°
• γ: 78.583 ± 0.004°
• Cell volume: 1671.05 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No