Information card for entry 4123745

Structure parameters

• Formula: C64 H147 Cl4 Mo12 N4 O40 P Zn4
• Calculated formula: C64 H144 Cl4 Mo12 N4 O40 P Zn4
• SMILES: C(CCC)[N+](CCCC)(CCCC)CCCC.[O-]P(=O)([O-])[O-].O1[Mo]234(=O)[O]5[Zn]6(Cl)[O]7[Mo]89%10(O[Mo]%11%12%13(O[Mo]45(O8)([O]3[Zn]3([O]4[Mo]58%14(O[Mo]%15%13(O[Mo]%13%16(O5)([O]5[Mo]%17%18%16(O[Mo]%16%19(O[Mo]7%10(O%17)(=O)[O]9[Zn]5([O]%12%15)Cl)([O]5[Mo]1%19(O[Mo]4%14(O2)([O]8[Zn]5([O]%13%18)Cl)=O)([O]6%16)=O)=O)=O)=O)([O]%113)=O)=O)Cl)=O)=O)=O.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: Ultrastable Polymolybdate-Based Metal-Organic Frameworks as Highly Active Electrocatalysts for Hydrogen Generation from Water.
• Authors of publication: Qin, Jun-Sheng; Du, Dong-Ying; Guan, Wei; Bo, Xiang-Jie; Li, Ya-Fei; Guo, Li-Ping; Su, Zhong-Min; Wang, Yuan-Yuan; Lan, Ya-Qian; Zhou, Hong-Cai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 22
• Pages of publication: 7169 - 7177
• a: 17.392 ± 0.0012 Å
• b: 17.392 ± 0.0012 Å
• c: 18.982 ± 0.0012 Å
• α: 90 ± 0.001°
• β: 90 ± 0.001°
• γ: 90 ± 0.001°
• Cell volume: 5741.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No