Information card for entry 4127898

Structure parameters

• Formula: C68.78 H103.55 B Fe Mo N10 O0.23
• Calculated formula: C68.775 H103.55 B Fe Mo N10 O0.225
• 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: 20.9751 ± 0.0008 Å
• b: 16.3031 ± 0.0007 Å
• c: 20.4833 ± 0.0006 Å
• α: 90°
• β: 106.287 ± 0.0012°
• γ: 90°
• Cell volume: 6723.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0606
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No