Information card for entry 1550984

Structure parameters

• Formula: C53 H79 B2 Fe N7 S2
• Calculated formula: C53 H79 B2 Fe N7 S2
• SMILES: c12cccc3c4cc(C(C)(C)C)n(CCC[B]5(C6CCCC5CCC6)[NH3])[n]4[Fe]([n]23)([n]2c1cc(C(C)(C)C)n2CCC[B]1(C2CCCC1CCC2)[NH3])(Sc1ccccc1)Sc1ccccc1
• 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: 8.8548 ± 0.0004 Å
• b: 17.4697 ± 0.0007 Å
• c: 17.4739 ± 0.0008 Å
• α: 92.316 ± 0.003°
• β: 99.766 ± 0.002°
• γ: 99.769 ± 0.002°
• Cell volume: 2618.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1355
• Residual factor for significantly intense reflections: 0.1187
• Weighted residual factors for significantly intense reflections: 0.3033
• Weighted residual factors for all reflections included in the refinement: 0.323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No