Information card for entry 7051871

Structure parameters

• Formula: C40.28 H36.56 Cl0.78 O6.5 S6
• Calculated formula: C40.28 H36.56 Cl0.78 O6.5 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: 8.036 ± 0.003 Å
• b: 10.8 ± 0.004 Å
• c: 12.235 ± 0.005 Å
• α: 96.582 ± 0.005°
• β: 106.786 ± 0.005°
• γ: 96.366 ± 0.005°
• Cell volume: 998.3 ± 0.7 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.111
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.1982
• Weighted residual factors for all reflections included in the refinement: 0.2103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No