Information card for entry 1550973

Structure parameters

• Formula: C46 H77 B2 Fe N5 O2
• Calculated formula: C46 H77 B2 Fe N5 O2
• Title of publication: Tuning ligand field strength with pendent Lewis acids: access to high spin iron hydrides
• Authors of publication: Kiernicki, John J.; Shanahan, James P.; Zeller, Matthias; Szymczak, Nathaniel K.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 13.8891 ± 0.0004 Å
• b: 17.2913 ± 0.0006 Å
• c: 19.1228 ± 0.0007 Å
• α: 90°
• β: 94.835 ± 0.002°
• γ: 90°
• Cell volume: 4576.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No