Information card for entry 7051873

Structure parameters

• Formula: C40.6 H37.2 Cl0.8 O6.6 S6
• Calculated formula: C40.6 H37.2 Cl0.8 O6.6 S6
• Title of publication: Guest capture, storage and removal in the TATM host framework: a single-crystal study
• Authors of publication: Burchell, Tara J.; Enright, Gary D.; Ripmeester, John A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 5
• Pages of publication: 864
• a: 7.9717 ± 0.0006 Å
• b: 10.8775 ± 0.0007 Å
• c: 12.1307 ± 0.0009 Å
• α: 97.149 ± 0.004°
• β: 106.072 ± 0.004°
• γ: 96.567 ± 0.004°
• Cell volume: 990.62 ± 0.13 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 95 ± 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: 0.0655
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No