Information card for entry 4123146

Structure parameters

• Common name: Fe(III)(OEP)(2-MeHIm)(NO), ClO4
• Formula: C40.5 H51 Cl2 Fe N7 O5
• Calculated formula: C40.5 H51 Cl2 Fe N7 O5
• Title of publication: Comprehensive Fe-Ligand Vibration Identification in {FeNO}(6) Hemes.
• Authors of publication: Li, Jianfeng; Peng, Qian; Oliver, Allen G.; Alp, E. Ercan; Hu, Michael Y.; Zhao, Jiyong; Sage, J. Timothy; Scheidt, W. Robert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141218154634001
• a: 10.9333 ± 0.0011 Å
• b: 13.7311 ± 0.0013 Å
• c: 15.0616 ± 0.0015 Å
• α: 93.915 ± 0.004°
• β: 106.122 ± 0.004°
• γ: 112.247 ± 0.004°
• Cell volume: 1971.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No