Information card for entry 2218370

Structure parameters

• Chemical name: bis(phosphatododecamolybdate)
• Formula: C42 H48 Mo24 N12 O80 P2
• Calculated formula: C42 H48 Mo24 N12 O80 P2
• SMILES: c1cn(c[nH+]1)Cc1ccc(Cn2cc[nH+]c2)cc1.c1c[nH+]cn1Cc1ccc(cc1)Cn1c[nH+]cc1.[O]123=P45[O]67[Mo]89%10(O[Mo]%11%126(O[Mo]6%133(O[Mo]3%141(O[Mo]1%15%16([O]%174[Mo]4(O[Mo]7(O%11)(O9)(=O)O[Mo]2(O6)(O3)(=O)O4)(O[Mo]%17(O8)(O1)(=O)O[Mo]12(O%10)([O]35[Mo](O%12)(O%13)(=O)(O[Mo]3(=O)(O%16)(O%14)O2)O1)=O)(O%15)=O)=O)=O)=O)=O)=O.c1c[nH+]cn1Cc1ccc(cc1)Cn1c[nH+]cc1.[O]123=P45[O]67[Mo]89%10(O[Mo]%11%126(O[Mo]6%133(O[Mo]3%141(O[Mo]1%15%16([O]%174[Mo](O8)(O1)(=O)(O[Mo]1%17(O%15)(=O)O[Mo]7(O%11)(O9)(=O)O[Mo]2(O6)(O3)(=O)O1)O[Mo]12(O%10)(O[Mo]3(O%12)(O%13)(O[Mo](=O)(O%16)(O%14)(O1)[O]523)=O)=O)=O)=O)=O)=O)=O
• Title of publication: Tris[3,3'-(<i>p</i>-phenylenedimethylene)diimidazol-1-ium] bis(phosphatododecamolybdate)
• Authors of publication: Yuan, Ji-Hong; Wang, Cheng; Yu, Ming-Juan; Li, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: m831
• a: 11.879 ± 0.0004 Å
• b: 12.503 ± 0.0004 Å
• c: 18.418 ± 0.0006 Å
• α: 73.382 ± 0.001°
• β: 87.297 ± 0.001°
• γ: 67.557 ± 0.001°
• Cell volume: 2416.76 ± 0.14 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: 0.0336
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes