Information card for entry 2108739

Structure parameters

• Formula: C18 H10 Cl2 O2 S2
• Calculated formula: C18 H10 Cl2 O2 S2
• SMILES: c12cc(cc(c1C(=O)/C(S2)=C1\Sc2cc(cc(c2C1=O)C)Cl)C)Cl
• Title of publication: Crystal structures and dielectric properties of 4,4'-dimethyl-6,6'-dichlorothioindigo (Pigment Red 181)
• Authors of publication: Sakthidharan, C. P.; Niewa, R.; Zherebtsov, D. A.; Podgornov, F. V.; Matveychuk, Y. V.; Bartashevich, E. V.; Nayfert, S. A.; Adonin, S. A.; Gavrilyak, M. V.; Boronin, V. A.; Polozov, M. A.; Karthikeyan, S.; Sarojadevi, M.; Rajakumar, K.; Prabunathan, P.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 1
• Pages of publication: 23 - 30
• a: 4.6455 ± 0.0003 Å
• b: 15.9427 ± 0.0008 Å
• c: 10.1908 ± 0.0006 Å
• α: 90°
• β: 95.846 ± 0.004°
• γ: 90°
• Cell volume: 750.82 ± 0.08 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.0874
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1821
• Weighted residual factors for all reflections included in the refinement: 0.2008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes