Information card for entry 7205466

Structure parameters

• Formula: C24 H18 O2 S2
• Calculated formula: C24 H18 O2 S2
• SMILES: S(C1=C(Sc2ccc(cc2)C)C(=O)c2ccccc2C1=O)c1ccc(cc1)C
• 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: 6.7587 ± 0.0002 Å
• b: 19.4871 ± 0.0008 Å
• c: 31.012 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4084.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No