Information card for entry 4030568

Structure parameters

• Formula: C63 H39 Cl9 N6
• Calculated formula: C63 H39 Cl9 N6
• SMILES: n1c2c(nc3c1cccc3)c1ccc(c3ccc(c4c(c5ccc(c6ccc(c7c(c8ccc(c9ccc2cc9)cc8)nc2c(n7)cccc2)cc6)cc5)nc2c(n4)cccc2)cc3)cc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Quinoxaline-Based Cyclo(oligophenylenes).
• Authors of publication: Marin, Lidia; Kudrjasova, Julija; Verstappen, Pieter; Penxten, Huguette; Robeyns, Koen; Lutsen, Laurence; Vanderzande, Dirk J. M.; Maes, Wouter
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 4
• Pages of publication: 2425 - 2430
• a: 13.7108 ± 0.0019 Å
• b: 13.7888 ± 0.0013 Å
• c: 17.7891 ± 0.0015 Å
• α: 89.424 ± 0.007°
• β: 70.125 ± 0.01°
• γ: 62.429 ± 0.012°
• Cell volume: 2759.5 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No