Information card for entry 4515414

Structure parameters

• Formula: C54 H62 Mo5 N8 O27 P2 Zn2
• Calculated formula: C54 H62 Mo5 N8 O27 P2 Zn2
• SMILES: [Mo]123(O[Mo]45(=[O][Zn]67([n]8c(c9[n]7ccc(c9)C)cc(C)cc8)([n]7c(cc(cc7)C)c7[n]6ccc(c7)C)[OH2])([O]6[Mo]7([O]8[Mo]9([O]([Mo](O2)(O9)([O]3=P8(O4)CCC(=O)O)(=O)=O)P6(=[O]1)CCC(=O)O)(O7)(=O)=O)(O5)(=O)=O)=O)(=[O][Zn]12([OH2])([n]3c(c4[n]1ccc(c4)C)cc(cc3)C)[n]1c(c3[n]2ccc(c3)C)cc(cc1)C)=O
• Title of publication: Polyoxometalate Compound-Derived MoP-Based Electrocatalyst with N-Doped Mesoporous Carbon as Matrix, a Cathode Material for Zn-H⁺ Battery.
• Authors of publication: Lu, Wei; Cui, Xiaoli; Xu, Xinxin; Chen, Jin; Wang, Qiang
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2018
• Journal volume: 10
• Journal issue: 49
• Pages of publication: 42320 - 42327
• a: 13.7343 ± 0.0009 Å
• b: 14.0755 ± 0.001 Å
• c: 21.6401 ± 0.0009 Å
• α: 82.37 ± 0.005°
• β: 89.796 ± 0.004°
• γ: 65.923 ± 0.007°
• Cell volume: 3779.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1842
• Residual factor for significantly intense reflections: 0.1267
• Weighted residual factors for significantly intense reflections: 0.2877
• Weighted residual factors for all reflections included in the refinement: 0.3284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No