Information card for entry 1573003

Structure parameters

• Formula: C18 H21 As3 Mo10 N3 O41 Se
• Calculated formula: C18 H21 As3 Mo10 N3 O41 Se
• SMILES: [Mo]123([O]4[Mo]56(O[Mo]78([O]9[Mo]%10%11([O]%12[Mo]%13([O]7=[As]7([O]5[Mo]5([O]1[Se]1=[O][Mo]%14([O]([Mo]([O]=[As]%12(O[Mo]%12([O]7[Mo](O1)(=O)(=O)(O%12)O5)(=O)(=O)O%13)c1ccc([NH3+])cc1)(=O)(=O)(O%14)O%10)=[As]49c1ccc([NH3+])cc1)(=O)(=O)O3)(=O)(=O)[O]26)c1ccc([NH3+])cc1)(=O)(=O)[O]8%11)(=O)=O)(=O)=O)(=O)=O)(=O)=O
• Title of publication: Making an inverted Keggin ion lacunary.
• Authors of publication: Liu, Lu-Lu; Xu, Zi-Yu; Yi, Peng; Chen, Chao-Qin; Lang, Zhong-Ling; Yang, Peng
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 41
• Pages of publication: 16977 - 16986
• a: 31.326 ± 0.003 Å
• b: 23.4652 ± 0.0019 Å
• c: 24.275 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17844 ± 3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No