Information card for entry 4116578

Structure parameters

• Common name: [Fe(NO)(TC-5,5)] (3)
• Formula: C24 H30 Fe N5 O
• Calculated formula: C24 H30 Fe N5 O
• SMILES: [Fe]123([N]4=C5C=CC=CC=C5N1CCCCC[N]2=C1C=CC=CC=C1N3CCCCC4)N=O
• Title of publication: NO Disproportionation Reactivity of Fe Tropocoronand Complexes
• Authors of publication: Katherine J. Franz; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 10504 - 10512
• a: 9.21 ± 0.003 Å
• b: 10.096 ± 0.005 Å
• c: 23.334 ± 0.008 Å
• α: 90°
• β: 94.58 ± 0.03°
• γ: 90°
• Cell volume: 2162.8 ± 1.5 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 5
• 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: 0.1082
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No