Information card for entry 1550977

Structure parameters

• Formula: C65 H99 B2 Fe N7 O3
• Calculated formula: C65 H99 B2 Fe N7 O3
• 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: 12.0303 ± 0.0005 Å
• b: 11.0429 ± 0.0004 Å
• c: 22.8724 ± 0.0009 Å
• α: 90°
• β: 94.3767 ± 0.0015°
• γ: 90°
• Cell volume: 3029.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No