Information card for entry 1514935

Structure parameters

• Formula: C13 H14 Fe N5 O
• Calculated formula: C13 H14 Fe N5 O
• SMILES: [Fe]123(n4cccc4C=[N]1CCC[N]2=Cc1n3ccc1)N=O
• Title of publication: A thermally stable {FeNO}8 complex: properties and biological reactivity of reduced MNO systems
• Authors of publication: Patra, Ashis K.; Dube, Koustubh S.; Sanders, Brian C.; Papaefthymiou, Georgia C.; Conradie, Jeanet; Ghosh, Abhik; Harrop, Todd C.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 364
• a: 8.24 ± 0.005 Å
• b: 9.982 ± 0.005 Å
• c: 16.64 ± 0.005 Å
• α: 82.977 ± 0.005°
• β: 83.088 ± 0.005°
• γ: 73.325 ± 0.005°
• Cell volume: 1296 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0338
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No