Information card for entry 4120438

Structure parameters

• Common name: hof-2-s-pea
• Formula: C44 H44 N20 O3
• Calculated formula: C44 H44 N20 O3
• SMILES: n1c(nc(nc1N)N)c1cc(OCC)c(c2c1cc(cc2)c1nc(nc(n1)N)N)c1c(OCC)cc(c2cc(ccc12)c1nc(nc(n1)N)N)c1nc(nc(n1)N)N.O[C@H](c1ccccc1)C
• Title of publication: A homochiral microporous hydrogen-bonded organic framework for highly enantioselective separation of secondary alcohols.
• Authors of publication: Li, Peng; He, Yabing; Guang, Jie; Weng, Linghong; Zhao, John Cong-Gui; Xiang, Shengchang; Chen, Banglin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 2
• Pages of publication: 547 - 549
• a: 11.8925 ± 0.0008 Å
• b: 11.8925 ± 0.0008 Å
• c: 71.857 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8801.3 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.2677
• Weighted residual factors for all reflections included in the refinement: 0.2108
• 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