Information card for entry 4515668

Structure parameters

• Formula: C18 H87 As2 Co0.5 K3 Mo12 N6 Na O77.5
• Calculated formula: C18 H42 As2 Co0.5 K3 Mo12 N6 Na O77.5
• SMILES: [Mo]123([O]4[Mo](O[Mo]56([O]=C(O[Mo]7(O5)([O]6[As]4[O]4[Mo]5(O2)(O[Mo]4([O]=C(O5)CC[NH3+])(O7)(=O)=O)(=O)=O)(=O)=O)CC[NH3+])(=O)=O)(=O)(O1)([O]=C(O3)CC[NH3+])=O)(=O)=O.[Mo]123(O[Mo]4(O[Mo]56(O[Mo]7([O]5[As]([O]24)[O]2[Mo]4(O7)(=O)(O[Mo]2(O1)(=O)([O]=C(O4)CC[NH3+])=O)=O)([O]=C(O6)CC[NH3+])(=O)=O)(=O)=O)([O]=C(O3)CC[NH3+])(=O)=O)(=O)=O.[Co]([OH2])([OH2])([OH2])([OH2])[OH2].[Na+].[K+].[K+].[K+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Rapid Destruction of Two Types of Chemical Warfare Agent Simulants by Hybrid Polyoxomolybdates Modified by Carboxylic Acid Ligands
• Authors of publication: Hou, Yujiao; An, Haiyan; Zhang, Yumeng; Hu, Tao; Yang, Wei; Chang, Shenzhen
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 6062
• a: 16.1055 ± 0.0006 Å
• b: 18.5246 ± 0.0007 Å
• c: 19.0707 ± 0.0008 Å
• α: 75.701 ± 0.002°
• β: 65.877 ± 0.002°
• γ: 64.845 ± 0.002°
• Cell volume: 4681.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No