Information card for entry 7051886

Structure parameters

• Formula: C40.4 H36.8 O6.8 S6
• Calculated formula: C40.4 H36.8 O6.8 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: 8.0791 ± 0.001 Å
• b: 10.6375 ± 0.0013 Å
• c: 12.2629 ± 0.0015 Å
• α: 95.24 ± 0.002°
• β: 107.497 ± 0.002°
• γ: 95.945 ± 0.003°
• Cell volume: 991.4 ± 0.2 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No