Information card for entry 7062184

Structure parameters

• Formula: C30.25 H28.5 Cl2.5 N2 Zn
• Calculated formula: C30.25 H28.5 Cl2.5 N2 Zn
• SMILES: [Zn]1(Cl)(Cl)[N](=C2C(=[N]1c1ccc(cc1)C(C)C)c1c3c(ccc1)cccc23)c1ccc(C(C)C)cc1.ClCCl
• Title of publication: Zinc complexes bearing BIAN ligands as efficient catalysts for the formation of cyclic carbonates from CO2 and epoxides
• Authors of publication: Zakrzewska, Małgorzata E.; André, Paulo J. L.; Gomes, Clara S. B.; Nunes, Ana V. M.; Rosa, Vitor
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 14
• Pages of publication: 6551 - 6562
• a: 13.1883 ± 0.0009 Å
• b: 22.011 ± 0.0012 Å
• c: 22.114 ± 0.0014 Å
• α: 67.086 ± 0.002°
• β: 73.144 ± 0.003°
• γ: 77.191 ± 0.002°
• Cell volume: 5615.6 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1781
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.1863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No