Information card for entry 4029379

Structure parameters

• Formula: C38 H40 Br2 Cl4 N4 O4
• Calculated formula: C32 H26 Br2 Cl4 N4 O4
• SMILES: Brc1cc2nc3c(nc2cc1)[C@@]1(Cl)C(OC)(OC)[C@]3(Cl)[C@@H]2[C@H]1C[C@H]1[C@@H](C2)[C@]2(Cl)C(OC)(OC)[C@@]1(Cl)c1nc3c(nc21)cc(Br)cc3
• 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: 12.7758 ± 0.0006 Å
• b: 12.4749 ± 0.0006 Å
• c: 24.7006 ± 0.0011 Å
• α: 90°
• β: 96.782 ± 0.001°
• γ: 90°
• Cell volume: 3909.2 ± 0.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• 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: 0.0957
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No