Information card for entry 7056524

Structure parameters

• Formula: C27 H30 Br N3 O Zn
• Calculated formula: C27 H30 Br N3 O Zn
• SMILES: [Zn]123(Br)Oc4c(cc(cc4[N]1=Cc1ccccc1[N]2=Cc1cccc[n]31)C(C)(C)C)C(C)(C)C
• Title of publication: Development of pyridine based o-aminophenolate zinc complexes as structurally tunable catalysts for CO2 fixation into cyclic carbonates
• Authors of publication: Alaji, Z.; Safaei, E.; Wojtczak, A.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 18
• Pages of publication: 10121 - 10131
• a: 7.9476 ± 0.0003 Å
• b: 11.5809 ± 0.0005 Å
• c: 14.2737 ± 0.0006 Å
• α: 83.054 ± 0.004°
• β: 76.725 ± 0.004°
• γ: 89.507 ± 0.003°
• Cell volume: 1269.02 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No