Information card for entry 8105671

Structure parameters

• Formula: C35 H25 Cl O10 S4
• Calculated formula: C35 H25 Cl O10 S4
• SMILES: Clc1cc(C(=O)O)ccc1.S(Sc1ccccc1C(=O)O)c1c(C(=O)O)cccc1.S(Sc1ccccc1C(=O)O)c1c(C(=O)O)cccc1
• Title of publication: Crystal structure of the co-crystal 2-[(2-carboxyphenyl)disulfanyl]benzoic acid – 3-chlorobenzoic acid (2/1), C35H25ClO10S4
• Authors of publication: Tan, Sang Loon; Tiekink, Edward R.T.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 3
• Pages of publication: 433 - 436
• a: 7.9798 ± 0.0002 Å
• b: 10.2392 ± 0.0003 Å
• c: 20.6956 ± 0.0004 Å
• α: 103.632 ± 0.002°
• β: 96.082 ± 0.002°
• γ: 96.053 ± 0.002°
• Cell volume: 1619.14 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0522
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No