Information card for entry 4506229

Structure parameters

• Formula: C18 H12 O4 S
• Calculated formula: C18 H12 O4 S
• SMILES: S(C1=C(C(=O)c2c(C1=O)cccc2)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: 4.941 ± 0.002 Å
• b: 10.113 ± 0.005 Å
• c: 30.621 ± 0.014 Å
• α: 90°
• β: 93.72 ± 0.03°
• γ: 90°
• Cell volume: 1526.9 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.214
• Residual factor for significantly intense reflections: 0.1023
• Weighted residual factors for significantly intense reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.2234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No