Information card for entry 4126831

Structure parameters

• Formula: C41 H63 B2 Cl2 N5 Zn
• Calculated formula: C41 H63 B2 Cl2 N5 Zn
• SMILES: c12cccc3c4cc(C(C)(C)C)n(CCCB5C6CCCC5CCC6)[n]4[Zn]([n]23)([n]2c1cc(C(C)(C)C)n2CCCB1C2CCCC1CCC2)(Cl)Cl
• 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: 19.9291 ± 0.0008 Å
• b: 20.5205 ± 0.0008 Å
• c: 10.2091 ± 0.0004 Å
• α: 90°
• β: 96.6474 ± 0.0019°
• γ: 90°
• Cell volume: 4147 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0927
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.2091
• Weighted residual factors for all reflections included in the refinement: 0.2287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No