Information card for entry 4506232

Structure parameters

• Formula: C23 H16 N O4 S
• Calculated formula: C23 H16 N O4 S
• Title of publication: Polymorphs and Solvates of 2-(1,4-Dihydro-1,4-dioxonaphthalen-3-ylthio)benzoic Acid
• Authors of publication: Jali, Bigyan R.; Baruah, Jubaraj B.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 3114
• a: 5.0244 ± 0.0003 Å
• b: 9.5728 ± 0.0006 Å
• c: 19.9981 ± 0.0013 Å
• α: 82.573 ± 0.005°
• β: 84.043 ± 0.004°
• γ: 85.488 ± 0.005°
• Cell volume: 946.56 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No