Information card for entry 7713228

Structure parameters

• Formula: C98 H114 Cd Cl2 N28 O75 V30
• Calculated formula: C98 H114 Cd Cl2 N28 O75 V30
• Title of publication: Additive-free selective oxidation of aromatic alcohols with molecular oxygen catalyzed by a mixed-valence polyoxovanadate-based metal–organic framework
• Authors of publication: Tian, Hongrui; Li, Runhan; Miao, Jun; Liu, Shuxia; Wang, Fengfeng; Zheng, Zhiping
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 46.762 ± 0.003 Å
• b: 12.8284 ± 0.0009 Å
• c: 29.674 ± 0.002 Å
• α: 90°
• β: 121.786 ± 0.002°
• γ: 90°
• Cell volume: 15131.1 ± 1.8 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No