Information card for entry 7241585

Structure parameters

• Formula: C36 H43 Mo12 N8 O44 P
• Calculated formula: C36 H43 Mo12 N8 O44 P
• SMILES: [Mo]1234([O]56[Mo]78(O3)(O[Mo]39%10([O]%11%12[Mo]%13%14(O[Mo]%15%16%17([O]%18%19[Mo](O4)(O[Mo]4%20([O]%21([Mo](O%17)(O%14)(=O)(O4)O[Mo]4%21(O[Mo]%11(O9)(O%13)(=O)O[Mo]5(O1)(O4)(=O)O7)(=O)O%20)=P6%12%19)(O2)=O)(O[Mo]%18(O%16)(O3)(=O)O8)(=O)O%15)=O)(O%10)=O)=O)=O)=O.O.O.O.O.n1c([nH]cc1)c1ccccc1.[nH]1c([nH+]cc1)c1ccccc1.[nH]1c([nH+]cc1)c1ccccc1.[nH]1c([nH+]cc1)c1ccccc1
• Title of publication: Polyoxometalate-based hydrogen-bonded organic frameworks as a new class of proton conducting materials
• Authors of publication: Ji, Ning-Ning; Shi, Zhi-Qiang; Xie, Xiao-Xin; Li, Gang
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 13.1882 ± 0.0004 Å
• b: 14.8316 ± 0.0007 Å
• c: 17.8325 ± 0.0007 Å
• α: 90.537 ± 0.003°
• β: 104.715 ± 0.003°
• γ: 109.659 ± 0.003°
• Cell volume: 3159.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No