Information card for entry 4128545

Structure parameters

• Formula: C52 H66 B2 Fe2 N8
• Calculated formula: C52 H66 B2 Fe2 N8
• SMILES: [Fe]123([Fe]4([H]1)([H]2)=C1N([B](N2C=4N(C=C2)C(C)(C)C)(c2ccccc2)c2ccccc2)C=CN1C(C)(C)C)=C1N([B](N2C=3N(C=C2)C(C)(C)C)(c2ccccc2)c2ccccc2)C=CN1C(C)(C)C
• Title of publication: A Dimeric Hydride-Bridged Complex with Geometrically Distinct Iron Centers Giving Rise to an <i>S</i> = 3 Ground State.
• Authors of publication: Hickey, Anne K.; Greer, Samuel M.; Valdez-Moreira, Juan A; Lutz, Sean A.; Pink, Maren; DeGayner, Jordan A.; Harris, T. David; Hill, Stephen; Telser, Joshua; Smith, Jeremy M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 30
• Pages of publication: 11970 - 11975
• a: 10.8558 ± 0.0004 Å
• b: 13.0976 ± 0.0005 Å
• c: 19.9752 ± 0.0007 Å
• α: 72.7024 ± 0.0018°
• β: 89.0943 ± 0.0018°
• γ: 68.2116 ± 0.0017°
• Cell volume: 2503.64 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No