Information card for entry 4335859

Structure parameters

• Formula: C60 H78 N6 O24 Ti6
• Calculated formula: C60 H78 N6 O24 Ti6
• Title of publication: Nonporous Titanium-Oxo Molecular Clusters That Reversibly and Selectively Adsorb Carbon Dioxide
• Authors of publication: Keunil Hong; Hyungphil Chun
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 9705 - 9707
• a: 19.574 ± 0.002 Å
• b: 19.574 ± 0.002 Å
• c: 19.574 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7499.6 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.2654
• Weighted residual factors for all reflections included in the refinement: 0.2861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.85 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No