Information card for entry 7251219

Structure parameters

• Chemical name: N,N'-bis(9-(4-chlorophenyl)-9-thioxanthenyl)-ethylenediamine
• Formula: C86 H67 Cl4 N5 S4
• Calculated formula: C86 H67 Cl4 N5 S4
• Title of publication: Chloro-containing host compounds with fused tricyclic moieties and diamino linkers: host ability and affinity behaviour in pyridine/methylpyridines
• Authors of publication: Trollip, Danica B.; Barton, Benita; Caira, Mino R.; Hosten, Eric Cyriel
• Journal of publication: CrystEngComm
• Year of publication: 2025
• a: 27.4379 ± 0.0012 Å
• b: 11.5895 ± 0.0006 Å
• c: 44.419 ± 0.002 Å
• α: 90°
• β: 95.0705 ± 0.0014°
• γ: 90°
• Cell volume: 14069.6 ± 1.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No