Information card for entry 1550380

Structure parameters

• Common name: Ti3-BPDC
• Chemical name: Ti3-BPDC
• Formula: C42 H30 O14 Ti3
• Calculated formula: C42 H25 O14 Ti3
• Title of publication: Cobalt-Bridged Secondary Building Units in a Titanium Metal-Organic Framework Catalyze Cascade Reduction of N-Heteroarenes
• Authors of publication: Feng, Xuanyu; Song, Yang; Chen, Justin S.; Li, Zhe; Chen, Emily Y.; Kaufmann, Michael; Wang, Cheng; Lin, Wenbin
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 25.8366 ± 0.0016 Å
• b: 25.8366 ± 0.0016 Å
• c: 13.6675 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7901.2 ± 0.9 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 296.96 K
• Number of distinct elements: 4
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.1213
• Residual factor for significantly intense reflections: 0.1129
• Weighted residual factors for significantly intense reflections: 0.343
• Weighted residual factors for all reflections included in the refinement: 0.3547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.607
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No