Information card for entry 1557286

Structure parameters

• Formula: C49 H39 Mn3 N11 O49 P W12
• Calculated formula: C49 H39 Mn3 N11 O49 P W12
• SMILES: [W]1234([O]56[W]78(O[W]9%10%11(O[W]%12%13([O]%14%15[W]%16%17(O[W]%14(=O)(O2)(O[W]2%14(O[W]%18%19%20(=O)O[W]5(O[W]5([O]%219[W](O%16)(O[W](O%17)([O]2%18=P6%15%21)(O%14)(=O)O%20)(O5)(=O)O%11)(O%19)(O%10)=O)(O8)(O4)=O)(=O)O1)O%12)(O%13)=O)(O7)=O)=O)(=O)O3)=O.[O]#C[Mn]1([N]#CC)([n]2c(c3[n]1cccc3)cccc2)(C#[O])C#[O].[O]#C[Mn]1([N]#CC)([n]2ccccc2c2[n]1cccc2)(C#[O])C#[O].[O]#C[Mn]1([N]#CC)([n]2c(c3[n]1cccc3)cccc2)(C#[O])C#[O].N#CC.N#CC
• Title of publication: Polyoxometalate-based electron transfer modulation for efficient electrocatalytic carbon dioxide reduction
• Authors of publication: Du, Jing; Lang, Zhong-Ling; Ma, Yuan-Yuan; Tan, Hua-Qiao; Liu, Bai-Ling; Wang, Yong-Hui; Kang, Zhen-Hui; Li, Yang-Guang
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 3007 - 3015
• a: 13.0328 ± 0.0005 Å
• b: 15.6142 ± 0.0005 Å
• c: 20.1424 ± 0.0007 Å
• α: 79.88 ± 0.001°
• β: 89.029 ± 0.002°
• γ: 86.775 ± 0.002°
• Cell volume: 4028.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No