Information card for entry 4101393

Structure parameters

• Formula: C17 H31 B F4 Fe N4 S
• Calculated formula: C17 H31 B F4 Fe N4 S
• SMILES: [Fe]123(Sc4ccccc4)[NH]4CC[NH]1CCC[NH]2CCC[NH]3CCC4.[B](F)(F)(F)[F-]
• Title of publication: A low-spin alkylperoxo-iron(III) complex with weak Fe-O and O-O bonds: implications for the mechanism of superoxide reductase.
• Authors of publication: Krishnamurthy, Divya; Kasper, Gary D; Namuswe, Frances; Kerber, William D; Narducci Sarjeant, Amy A; Moënne-Loccoz, Pierre; Goldberg, David P
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 44
• Pages of publication: 14222 - 14223
• a: 12.4027 ± 0.0007 Å
• b: 10.128 ± 0.0006 Å
• c: 16.9164 ± 0.0011 Å
• α: 90°
• β: 92.727 ± 0.005°
• γ: 90°
• Cell volume: 2122.5 ± 0.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0781
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.253
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No