Information card for entry 2218830

Structure parameters

• Chemical name: rac-(2R,3S)-2-Phenyl-3-(3-phenyl-1,2,3,4-tetrahydroquinoxalin-2-yl)quinoxaline
• Formula: C28 H22 N4
• Calculated formula: C28 H22 N4
• SMILES: n1c(c(nc2ccccc12)c1ccccc1)[C@H]1Nc2c(N[C@@H]1c1ccccc1)cccc2.n1c(c(nc2ccccc12)c1ccccc1)[C@@H]1Nc2c(N[C@H]1c1ccccc1)cccc2
• Title of publication: <i>rac</i>-(2<i>R</i>,3<i>S</i>)-2-Phenyl-3-(3-phenyl-1,2,3,4-tetrahydroquinoxalin-2-yl)quinoxaline
• Authors of publication: Ammermann, Sven; Daniliuc, Constantin; Jones, Peter G.; Mont, Wolf-Walther du; Johannes, Hans-Hermann
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1205 - o1206
• a: 11.1601 ± 0.0006 Å
• b: 11.3987 ± 0.0006 Å
• c: 16.4638 ± 0.0008 Å
• α: 90°
• β: 93.17 ± 0.002°
• γ: 90°
• Cell volume: 2091.17 ± 0.19 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1309
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes