Information card for entry 4511538

Structure parameters

• Formula: C18 H26 N8 O9 S2
• Calculated formula: C18 H26 N8 O9 S2
• Title of publication: Structural Correspondence of Solution, Liquid Crystal, and Crystalline Phases of the Chromonic Mesogen Sunset Yellow
• Authors of publication: Xiao, Wenchang; Hu, Chunhua; Carter, Damien J.; Nichols, Shane; Ward, Michael D.; Raiteri, Paolo; Rohl, Andrew L.; Kahr, Bart
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 4166
• a: 6.8426 ± 0.0005 Å
• b: 20.0479 ± 0.0014 Å
• c: 21.4663 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2944.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1673
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No