Information card for entry 1550974

Structure parameters

• Formula: C65 H98 B2 Fe N5 O3 P2
• Calculated formula: C65 H98 B2 Fe N5 O3 P2
• SMILES: [Fe]1234[P@H](c5ccccc5)[B]5(CCCn6[n]3c(c3[n]2c(ccc3)c2[n]4n(c(c2)C(C)(C)C)CCC[B]2([P@H]1c1ccccc1)C1CCCC2CCC1)cc6C(C)(C)C)C1CCCC5CCC1.O1CCCC1.O1CCCC1.O1CCCC1.[Fe]1234[P@@H](c5ccccc5)[B]5(CCCn6[n]3c(c3[n]2c(ccc3)c2[n]4n(c(c2)C(C)(C)C)CCC[B]2([P@@H]1c1ccccc1)C1CCCC2CCC1)cc6C(C)(C)C)C1CCCC5CCC1.O1CCCC1.O1CCCC1.O1CCCC1
• 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: 10.989 ± 0.006 Å
• b: 12.928 ± 0.006 Å
• c: 24.431 ± 0.011 Å
• α: 92.678 ± 0.016°
• β: 91.124 ± 0.018°
• γ: 114.185 ± 0.016°
• Cell volume: 3160 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2633
• Residual factor for significantly intense reflections: 0.1288
• Weighted residual factors for significantly intense reflections: 0.3444
• Weighted residual factors for all reflections included in the refinement: 0.4225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No