Information card for entry 4301754

Structure parameters

• Common name: PyacZnCl(py)
• Chemical name: (1,5,9-trimesityldipyrromethenato)zinc chloride pyridine adduct
• Formula: C41 H42 Cl N3 Zn
• Calculated formula: C41 H42 Cl N3 Zn
• SMILES: [Zn]1(Cl)([n]2ccccc2)n2c(ccc2C(=c2[n]1c(cc2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: C-H Bond Amination from a Ferrous Dipyrromethene Complex
• Authors of publication: Evan R. King; Theodore A. Betley
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2361 - 2363
• a: 14.13 ± 0.002 Å
• b: 15.748 ± 0.003 Å
• c: 15.957 ± 0.003 Å
• α: 90°
• β: 93.523 ± 0.013°
• γ: 90°
• Cell volume: 3544 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0868
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No