Information card for entry 7224319

Structure parameters

• Formula: C19 H12 N2 O3 S
• Calculated formula: C19 H12 N1.99 O2.94 S
• Title of publication: One-pot protocol for J-aggregated anthraimidazolediones catalyzed by phosphotungstic acid in PEG-400 under aerobic condition
• Authors of publication: Bhattacharyya,, Bhaswati; Kundu, Arijit; Das, Aniruddha; Dhara, Kaliprasanna; Guchhait, Nikhil
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 12.513 ± 0.005 Å
• b: 14.98 ± 0.006 Å
• c: 8.251 ± 0.004 Å
• α: 90°
• β: 92.583 ± 0.014°
• γ: 90°
• Cell volume: 1545 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1477
• Residual factor for significantly intense reflections: 0.122
• Weighted residual factors for significantly intense reflections: 0.3602
• Weighted residual factors for all reflections included in the refinement: 0.3787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.488
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No