Information card for entry 4126832

Structure parameters

• Formula: C27 H41 Br2 Fe N5
• Calculated formula: C27 H41 Br2 Fe N5
• SMILES: c12cccc3c4cc(C(C)(C)C)n(CCCC)[n]4[Fe]([n]23)([n]2c1cc(C(C)(C)C)n2CCCC)(Br)Br
• 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: 15.5028 ± 0.0003 Å
• b: 39.8514 ± 0.0007 Å
• c: 9.9718 ± 0.0002 Å
• α: 90°
• β: 104.45 ± 0.0008°
• γ: 90°
• Cell volume: 5965.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No