Information card for entry 7219005

Structure parameters

• Formula: C24 H28 Mo12 N4 Ni O70 P8
• Calculated formula: C24 H28 Mo12 N4 Ni O70 P8
• SMILES: c1(cc(C)cc[nH+]1)c1cc(C)ccn1.O1[Mo]2345(O[Mo]678(O[Mo]9%10%116(=O)[O]8[Ni]68%12([O]4[Mo]4%1315([O]1P(=O)([O]27)[O]9[Mo]25([O]6[Mo]15(O2)(O4)(OP(=O)(O%13)=O)=O)(OP(=O)(O%10)=O)(=O)O%11)=O)[O]1[Mo]2456(O[Mo]7914([O]1P4(=O)[O]%10[Mo]%11%13%14(O[Mo]%11(O2)([O]54)(OP(=O)(O6)O)(=O)[O]%12%14)(OP(=O)(O[Mo]24%10([O]8[Mo]14(O2)(O7)(OP(=O)(O9)=O)=O)(=O)O%13)=O)=O)=O)=O)(OP(=O)(O3)O)=O)=O.O.O.O.O.c1(cc(C)cc[nH+]1)c1cc(C)ccn1.O.O.O.O
• Title of publication: Phosphate Enriched Polyoxometalate Based Ionic Salts for Proton Conduction
• Authors of publication: Dey, Chandan; Banerjee, Rahul; Kundu, Tanay; Aiyappa, Harshitha Barike
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 12.891 ± 0.01 Å
• b: 13.743 ± 0.01 Å
• c: 14.234 ± 0.011 Å
• α: 111.029 ± 0.012°
• β: 109.293 ± 0.012°
• γ: 101.693 ± 0.013°
• Cell volume: 2069 ± 3 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: 0.0648
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No