Information card for entry 2022644

Structure parameters

• Chemical name: 4-[(1<i>E</i>)-({[(Benzylsulfanyl)methanethioyl]amino}imino)methyl]benzene-1,3-diol chloroform hemisolvate
• Formula: C31 H29 Cl3 N4 O4 S4
• Calculated formula: C31 H29 Cl3 N4 O4 S4
• Title of publication: 4-[(1E)-({[(Benzylsulfanyl)methanethioyl]amino}imino)methyl]benzene-1,3-diol chloroform hemisolvate: crystal structure, Hirshfeld surface analysis and computational study
• Authors of publication: Khairuanuar, Nadia Liyana; Crouse, Karen A.; Kwong, Huey Chong; Tan, Sang Loon; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica, Section E: Crystallographic Communications
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• Pages of publication: 990 - 997
• a: 9.3193 ± 0.0005 Å
• b: 12.7525 ± 0.0007 Å
• c: 15.7294 ± 0.0008 Å
• α: 68.712 ± 0.005°
• β: 74.217 ± 0.005°
• γ: 76.098 ± 0.005°
• Cell volume: 1655.12 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0627
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1362
• 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: Yes
• Has Fobs: Yes