Information card for entry 4108658

Structure parameters

• Formula: C56 H52 B F4 Fe N4 O3
• Calculated formula: C56 H52 B F4 Fe N4 O3
• SMILES: [Fe]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1)([O]1CCCC1)[O]1CCCC1.[B](F)(F)(F)[F-].O1CCCC1
• Title of publication: Electronic Structure of Six-Coordinate Iron(III)-Porphyrin NO Adducts: The Elusive Iron(III)-NO(radical) State and Its Influence on the Properties of These Complexes
• Authors of publication: V. K. K. Praneeth; Florian Paulat; Timothy C. Berto; Serena DeBeer George; Christian Näther; Corinne D. Sulok; Nicolai Lehnert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 15288 - 15303
• a: 10.6964 ± 0.0009 Å
• b: 13.432 ± 0.001 Å
• c: 18.7082 ± 0.0015 Å
• α: 78.173 ± 0.009°
• β: 86.379 ± 0.01°
• γ: 82.788 ± 0.009°
• Cell volume: 2608.1 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No