Information card for entry 4133105

Structure parameters

• Formula: C51 H58 B Fe N5 O2
• Calculated formula: C51 H58 B Fe N5 O2
• SMILES: [Fe]123([n]4c(C(=[N]1CC[N]13CCOCC1)C)cccc4C(=[N]2c1c(C(C)C)cccc1C(C)C)C)N=O.c1c(cccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Hemilabile Proton Relays and Redox Activity Lead to {FeNO} ^x and Significant Rate Enhancements in NO₂^- Reduction.
• Authors of publication: Cheung, Pui Man; Burns, Kyle T.; Kwon, Yubin M.; Deshaye, Megan Y.; Aguayo, Kristopher J.; Oswald, Victoria F.; Seda, Takele; Zakharov, Lev N.; Kowalczyk, Tim; Gilbertson, John D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 49
• Pages of publication: 17040 - 17050
• a: 9.1431 ± 0.0001 Å
• b: 12.8888 ± 0.0002 Å
• c: 19.5058 ± 0.0003 Å
• α: 91.109 ± 0.001°
• β: 97.201 ± 0.001°
• γ: 101.123 ± 0.001°
• Cell volume: 2235.43 ± 0.06 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: 0.0318
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No