Information card for entry 4506231

Structure parameters

• Formula: C56 H39 N O12 S3
• Calculated formula: C56 H39 N O12 S3
• SMILES: S(c1c(C(=O)O)cccc1)C1=C(C)C(=O)c2c(C1=O)cccc2.C(#N)C
• 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: 7.7394 ± 0.0003 Å
• b: 13.4693 ± 0.0006 Å
• c: 24.0125 ± 0.0012 Å
• α: 103.506 ± 0.004°
• β: 99.067 ± 0.003°
• γ: 96.329 ± 0.003°
• Cell volume: 2375.18 ± 0.19 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: 0.0697
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No