Information card for entry 1550261

Structure parameters

• Common name: car21
• Chemical name: car21
• Formula: C92 H168 Na O43 Ti8
• Calculated formula: C92 H168 Na O43 Ti8
• SMILES: [Ti]12345O[Ti]67(O[Ti]89(O[Ti]%10%11(O[Ti]%12%13(O[Ti]%14%15([O]%16[Ti]%17%18([O]%19[Ti]([O]1[Na]%16%19[O]1CCCC1)([O]=C(O%18)C(C)(C)C)(OC(=[O]%17)C(C)(C)C)([O]=C(O4)C(C)(C)C)OC(=[O]5)C(C)(C)C)([O]=C(O%14)C(C)(C)C)OC(=[O]%15)C(C)(C)C)([O]=C(O%12)C(C)(C)C)OC=[O]%13)([O]=C(O%10)C(C)(C)C)OC(=[O]%11)C(C)(C)C)([O]=C(O8)C(C)(C)C)OC(=[O]9)C(C)(C)C)([O]=C(O6)C(C)(C)C)OC(=[O]7)C(C)(C)C)([O]=C(O2)C(C)(C)C)OC(=[O]3)C(C)(C)C
• Title of publication: Sodium-Coupled Electron Transfer Reactivity of Metal-Organic Frameworks Containing Titanium Clusters: The Importance of Cations in Redox Chemistry
• Authors of publication: Saouma, Caroline T.; Tsou, Chih-Chin; Richard, Sarah; Ameloot, Rob; Vermoortele, Frederik; Smolders, Simon; Bueken, Bart; Valdez, Carolyn; DiPasquale, Antonio; Kaminsky, Werner; De Vos, Dirk; Mayer, James M.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 24.83 ± 0.004 Å
• b: 16.876 ± 0.002 Å
• c: 31.391 ± 0.004 Å
• α: 90°
• β: 98.121 ± 0.008°
• γ: 90°
• Cell volume: 13022 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1232
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No