Information card for entry 1552107

Structure parameters

• Formula: C45 H31 Cl N4 Zn
• Calculated formula: C45 H31 Cl N4 Zn
• SMILES: [Zn]123(Cl)[n]4c5C(=C6N(C=C(C36)C(=c3[n]2c(C(=c2[n]1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)C)c1ccccc1
• Title of publication: Zinc 2-N-Methyl N-confused porphyrin: An Efficient Catalyst for the Conversion of CO2 into Cyclic Carbonates
• Authors of publication: Ge, Yuansheng; Cheng, Guoe; Xu, Nanfeng; Wang, Weizhou; Ke, Hanzhong
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2019
• a: 18.7682 ± 0.0011 Å
• b: 13.7292 ± 0.0006 Å
• c: 31.4518 ± 0.0016 Å
• α: 90°
• β: 106.951 ± 0.006°
• γ: 90°
• Cell volume: 7752.2 ± 0.7 ų
• Cell temperature: 291 K
• Ambient diffraction temperature: 291 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1416
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.1958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No