Information card for entry 4505367

Structure parameters

• Chemical name: tris (5-acetyl-3-thienyl) methane (TATM) /1,3-dichloropropane inclusion compound ?
• Formula: C20.5 H19 Cl O3 S3
• Calculated formula: C20.5 H19 Cl O3 S3
• Title of publication: Polymorphism and Structure in a Pentamorphic Guest−Host Material: The Tris(5-acetyl-3-thienyl) Methane (TATM) Inclusion Compound with 1,3-Dichloropropane
• Authors of publication: Sidhu, Paul S.; Enright, Gary D.; Udachin, Konstantin A.; Ripmeester, John A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1249
• a: 14.3192 ± 0.0013 Å
• b: 13.4991 ± 0.0012 Å
• c: 22.328 ± 0.002 Å
• α: 90°
• β: 104.081 ± 0.002°
• γ: 90°
• Cell volume: 4186.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1252
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No