Information card for entry 2108740

Structure parameters

• Formula: C18 H10 Cl2 O2 S2
• Calculated formula: C18 H10 Cl2 O2 S2
• SMILES: S1/C(=C2/Sc3cc(cc(c3C2=O)C)Cl)C(=O)c2c(cc(cc12)Cl)C
• 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: 3.8612 ± 0.0002 Å
• b: 8.8249 ± 0.0003 Å
• c: 11.2319 ± 0.0005 Å
• α: 94.972 ± 0.003°
• β: 92.244 ± 0.003°
• γ: 90.968 ± 0.003°
• Cell volume: 380.91 ± 0.03 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0367
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 0.719
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes