Information card for entry 4506228

Structure parameters

• Formula: C18 H12 O4 S
• Calculated formula: C18 H12 O4 S
• SMILES: S(C1=C(C(=O)c2c(cccc2)C1=O)C)c1c(cccc1)C(=O)O
• 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: 4.7815 ± 0.0004 Å
• b: 7.9307 ± 0.0005 Å
• c: 20.853 ± 0.0015 Å
• α: 89.025 ± 0.004°
• β: 83.942 ± 0.004°
• γ: 73.13 ± 0.004°
• Cell volume: 752.43 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No