Information card for entry 7205469

Structure parameters

• Formula: C16 H10 O2 S
• Calculated formula: C16 H10 O2 S
• SMILES: c1cccc2c1C(=O)C(=O)C=C2Sc1ccccc1
• Title of publication: Polymorphs of aromatic thiolato 1, 2 or 1,4-naphthoquinones
• Authors of publication: Jali, Bigyan R.; Singh, Marjit W.; Baruah, J. B.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 763
• a: 7.7573 ± 0.0009 Å
• b: 8.3355 ± 0.0008 Å
• c: 10.1969 ± 0.0011 Å
• α: 75.158 ± 0.007°
• β: 89.963 ± 0.007°
• γ: 86.091 ± 0.007°
• Cell volume: 635.76 ± 0.12 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: 0.0491
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No