Information card for entry 4029380

Structure parameters

• Formula: C42 H36 Cl8 N4 O4 S2
• Calculated formula: C42 H36 Cl8 N4 O4 S2
• SMILES: Cl[C@]12C(OC)(OC)[C@](Cl)(c3nc4cc(c5sccc5)ccc4nc13)[C@@H]1C[C@@H]3[C@]4(Cl)c5nc6ccc(c7sccc7)cc6nc5[C@@](Cl)(C4(OC)OC)[C@@H]3C[C@H]21.C(Cl)Cl.C(Cl)Cl.Cl[C@@]12C(OC)(OC)[C@@](Cl)(c3nc4cc(c5sccc5)ccc4nc13)[C@H]1C[C@H]3[C@@]4(Cl)c5nc6ccc(c7sccc7)cc6nc5[C@](Cl)(C4(OC)OC)[C@H]3C[C@@H]21.C(Cl)Cl.C(Cl)Cl
• Title of publication: C-Shaped Diastereomers Containing Cofacial Thiophene-Substituted Quinoxaline Rings: Synthesis, Photophysical Properties, and X-ray Crystallography.
• Authors of publication: DeBlase, Catherine R.; Finke, Ryan T.; Porras, Jonathan A.; Tanski, Joseph M.; Nadeau, Jocelyn M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 10
• Pages of publication: 4312 - 4321
• a: 10.5303 ± 0.0008 Å
• b: 11.5381 ± 0.0009 Å
• c: 18.5812 ± 0.0015 Å
• α: 86.903 ± 0.001°
• β: 74.816 ± 0.001°
• γ: 77.042 ± 0.001°
• Cell volume: 2123.3 ± 0.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.1978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No