Information card for entry 4331535

Structure parameters

• Formula: C51 H33 F8 Fe N7 O
• Calculated formula: C51 H33 F8 Fe N7 O
• Title of publication: Spectroscopic Properties and Electronic Structure of Five- and Six-Coordinate Iron(II) Porphyrin NO Complexes: Effect of the Axial N-Donor Ligand
• Authors of publication: Praneeth, V. K. K.; Näther, Christian; Peters, Gerhard; Lehnert, Nicolai
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 7
• Pages of publication: 2795 - 2811
• a: 13.1263 ± 0.001 Å
• b: 12.8848 ± 0.0007 Å
• c: 25.803 ± 0.0019 Å
• α: 90°
• β: 96.072 ± 0.009°
• γ: 90°
• Cell volume: 4339.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0487
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No