Information card for entry 4029381

Structure parameters

• Formula: C41 H33 Cl7 N4 O4 S2
• Calculated formula: C41 H33 Cl7 N4 O4 S2
• 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: 11.149 ± 0.0004 Å
• b: 32.7727 ± 0.0013 Å
• c: 11.5886 ± 0.0005 Å
• α: 90°
• β: 98.527 ± 0.001°
• γ: 90°
• Cell volume: 4187.5 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.2076
• Weighted residual factors for all reflections included in the refinement: 0.2373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No