Information card for entry 2213567

Structure parameters

• Chemical name: Tetrakis(benzyltriethylammonium) octamolybdate
• Formula: C52 H88 Mo8 N4 O26
• Calculated formula: C52 H88 Mo8 N4 O26
• SMILES: c1ccccc1C[N+](CC)(CC)CC.[N+](Cc1ccccc1)(CC)(CC)CC.[N+](Cc1ccccc1)(CC)(CC)CC.[N+](Cc1ccccc1)(CC)(CC)CC.O=[Mo]12345([O]6[Mo]789%102(=O)[O]2%111[Mo]1%12%13%14%15([O]3[Mo]3%166%14(=O)(O[Mo]6%14%16(=O)([O]7%123[Mo]3%136(=O)([O]1[Mo]182(O[Mo]5%111(O4)(=O)(=O)O%15)(=O)(=O)[O]93)(=O)O%14)(=O)O%10)=O)=O)=O
• Title of publication: Tetrakis(benzyltriethylammonium) octamolybdate
• Authors of publication: Guo, Ming-Lin; Guo, Chen-Hu; Li, Hui-Zhen; Chang, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1456 - m1457
• a: 22.608 ± 0.005 Å
• b: 18.064 ± 0.004 Å
• c: 17.097 ± 0.003 Å
• α: 90°
• β: 105.54 ± 0.03°
• γ: 90°
• Cell volume: 6727 ± 3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1127
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.216
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes