Information card for entry 4133106

Structure parameters

• Formula: C29 H38 Fe N4 O3
• Calculated formula: C29 H38 Fe N4 O3
• SMILES: [Fe]12([N](=C(C)c3[n]1c(ccc3)C(=[N]2CCN1CCOCC1)C)c1c(cccc1C(C)C)C(C)C)(C#[O])C#[O]
• 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: 16.165 ± 0.002 Å
• b: 9.9467 ± 0.0014 Å
• c: 17.475 ± 0.003 Å
• α: 90°
• β: 95.499 ± 0.003°
• γ: 90°
• Cell volume: 2796.8 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0418
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No