Information card for entry 4130130

Structure parameters

• Formula: C19 H20 F3 Fe N9 O4 S
• Calculated formula: C19 H20 F3 Fe N9 O4 S
• SMILES: [Fe]123(N=O)=C4N5C=CN4CN4C=1N(C=C4)CCN1C=2N(C=C1)CN1C=3N(C=C1)CC5.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Complete Series of {FeNO}(8), {FeNO}(7), and {FeNO}(6) Complexes Stabilized by a Tetracarbene Macrocycle.
• Authors of publication: Kupper, Claudia; Rees, Julian A.; Dechert, Sebastian; DeBeer, Serena; Meyer, Franc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 25
• Pages of publication: 7888 - 7898
• a: 12.6972 ± 0.0006 Å
• b: 12.3023 ± 0.0004 Å
• c: 15.4558 ± 0.0008 Å
• α: 90°
• β: 113.068 ± 0.004°
• γ: 90°
• Cell volume: 2221.23 ± 0.18 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No