Information card for entry 1517270

Structure parameters

• Formula: C61 H54 Cl4 N4 O2 P2 Zn2
• Calculated formula: C61 H54 Cl4 N4 O2 P2 Zn2
• SMILES: [Zn]1(Cl)(Cl)[N](=Cc2c(O1)ccc(c2)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CC[N]1[Zn](Cl)(Cl)Oc2c(C=1)cc(cc2)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.n1ccccc1
• Title of publication: Improving carbon capture from power plant emissions with zinc- and cobalt-based catalysts
• Authors of publication: Lippert, Cameron A.; Liu, Kun; Sarma, Moushumi; Parkin, Sean R.; Remias, Joseph E.; Brandewie, Christine M.; Odom, Susan A.; Liu, Kunlei
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 3620
• a: 12.4064 ± 0.0002 Å
• b: 17.4016 ± 0.0003 Å
• c: 25.8891 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5589.23 ± 0.17 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No