Information card for entry 4340305

Structure parameters

• Formula: C96 H96 O24 Ti6
• Calculated formula: C96 H96 O24 Ti6
• Title of publication: Robust Molecular Crystals of Titanium(IV)-oxo-Carboxylate Clusters Showing Water Stability and CO2 Sorption Capability.
• Authors of publication: Hong, Keunil; Bak, Woojeong; Chun, Hyungphil
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 14
• Pages of publication: 7288 - 7293
• a: 12.152 ± 0.002 Å
• b: 13.18 ± 0.003 Å
• c: 15.218 ± 0.003 Å
• α: 96.18 ± 0.03°
• β: 110.66 ± 0.03°
• γ: 92.05 ± 0.03°
• Cell volume: 2260.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0517
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.65999 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No