Information card for entry 4127896

Structure parameters

• Formula: C28 H41 B Fe N6 O
• Calculated formula: C28 H41 B Fe N6 O
• SMILES: [Fe]12(OC)=C3N([B](N4C=1N(C=C4)C(C)(C)C)(N1C=2N(C=C1)C(C)(C)C)c1ccccc1)C=CN3C(C)(C)C
• Title of publication: Strong π-Backbonding Enables Record Magnetic Exchange Coupling Through Cyanide.
• Authors of publication: Valdez-Moreira, Juan A; Thorarinsdottir, Agnes E.; DeGayner, Jordan A.; Lutz, Sean A.; Chen, Chun-Hsing; Losovyj, Yaroslav; Pink, Maren; Harris, T. David; Smith, Jeremy M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 43
• Pages of publication: 17092 - 17097
• a: 9.86 ± 0.0005 Å
• b: 17.8237 ± 0.001 Å
• c: 16.2023 ± 0.0008 Å
• α: 90°
• β: 91.967 ± 0.003°
• γ: 90°
• Cell volume: 2845.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No