Information card for entry 1550975

Structure parameters

• Formula: C53 H73 B2 Fe N5 S2
• Calculated formula: C53 H73 B2 Fe N5 S2
• SMILES: [Fe]1234[S](c5ccccc5)[B]5(CCCn6[n]3c(c3[n]2c(ccc3)c2[n]4n(c(c2)C(C)(C)C)CCC[B]2([S]1c1ccccc1)C1CCCC2CCC1)cc6C(C)(C)C)C1CCCC5CCC1
• 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: 23.8853 ± 0.001 Å
• b: 11.6376 ± 0.0005 Å
• c: 19.0401 ± 0.0008 Å
• α: 90°
• β: 110.826 ± 0.0016°
• γ: 90°
• Cell volume: 4946.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No