Information card for entry 7230596

Structure parameters

• Formula: C18 H20 Cl N3 O7 S
• Calculated formula: C18 H20 Cl N3 O7 S
• Title of publication: Cocrystals of a 1,2,4-thiadiazole-based potent neuroprotector with gallic acid: solubility, thermodynamic stability relationships and formation pathways.
• Authors of publication: Surov, Artem O.; Churakov, Andrei V.; Proshin, Alexey N.; Dai, Xia-Lin; Lu, Tongbu; Perlovich, German L.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 21
• Pages of publication: 14469 - 14481
• a: 9.6276 ± 0.0008 Å
• b: 10.1883 ± 0.0008 Å
• c: 11.0539 ± 0.0009 Å
• α: 90.533 ± 0.001°
• β: 100.803 ± 0.001°
• γ: 105.94 ± 0.001°
• Cell volume: 1021.97 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No