Information card for entry 4133103

Structure parameters

• Formula: C55 H66 B Fe N6 O4
• Calculated formula: C55 H66 B Fe N6 O4
• SMILES: [Fe]12([N](=C(C)c3[n]1c(ccc3)C(=[N]2CCN1CCOCC1)C)c1c(cccc1C(C)C)C(C)C)(N=O)N=O.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
• 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: 10.5114 ± 0.0003 Å
• b: 15.288 ± 0.0004 Å
• c: 17.6141 ± 0.0005 Å
• α: 71.067 ± 0.002°
• β: 76.115 ± 0.002°
• γ: 72.057 ± 0.001°
• Cell volume: 2516.18 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No