Information card for entry 4126827

Structure parameters

• Formula: C41 H67 B2 Cl2 Fe N7
• Calculated formula: C41 H67 B2 Cl2 Fe N7
• SMILES: [Fe]12(Cl)(Cl)[n]3n4c(cc3c3[n]1c(ccc3)c1[n]2n(c(c1)C(C)(C)C)CCC[B]1([NH2][NH2][B]2(CCC4)C3CCCC2CCC3)C2CCCC1CCC2)C(C)(C)C
• Title of publication: Hydrazine Capture and N-N Bond Cleavage at Iron Enabled by Flexible Appended Lewis Acids.
• Authors of publication: Kiernicki, John J.; Zeller, Matthias; Szymczak, Nathaniel K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 11.6941 ± 0.0005 Å
• b: 14.2839 ± 0.0007 Å
• c: 15.016 ± 0.0007 Å
• α: 111.275 ± 0.003°
• β: 107.007 ± 0.002°
• γ: 98.892 ± 0.003°
• Cell volume: 2137.29 ± 0.19 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: 0.0484
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No