Information card for entry 1550262

Structure parameters

• Common name: CAR4128A
• Chemical name: mayer27
• Formula: C124 H210 Co N12 O40 Ti8
• Calculated formula: C80 H144 O40 Ti8
• SMILES: [Ti]12345[O]=C(O[Ti]67(O2)(O[Ti]28(O[Ti]9%10(O[Ti]%11%12(O[Ti]%13%14(O[Ti]%15%16(O[Ti](O3)([O]=C(O%15)C(C)(C)C)(OC(=[O]%16)C(C)(C)C)([O]=C(O1)C(C)(C)C)OC(=[O]5)C(C)(C)C)([O]=C(O%13)C(C)(C)C)OC(=[O]%14)C(C)(C)C)([O]=C(O%11)C(C)(C)C)OC(=[O]%12)C(C)(C)C)([O]=C(O9)C(C)(C)C)OC(=[O]%10)C(C)(C)C)([O]=C(O2)C(C)(C)C)OC(=[O]8)C(C)(C)C)([O]=C(O6)C(C)(C)C)OC(=[O]7)C(C)(C)C)[O]=C(O4)C(C)(C)C)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: 19.6778 ± 0.0008 Å
• b: 19.6778 ± 0.0008 Å
• c: 38.0292 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14725.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.1693
• Residual factor for significantly intense reflections: 0.1257
• Weighted residual factors for significantly intense reflections: 0.3411
• Weighted residual factors for all reflections included in the refinement: 0.367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No