Information card for entry 2231804

Structure parameters

• Chemical name: bis(tetra-<i>n</i>-butylammonium) (5-chloro-2-methylphenylimido)- μ~6~-oxido-dodeca-μ~2~-oxido-pentaoxidohexamolybdate(VI)
• Formula: C39 H78 Cl Mo6 N3 O18
• Calculated formula: C39 H78 Cl Mo6 N3 O18
• SMILES: [Mo]1234(=O)O[Mo]567(O[Mo]89(O2)(O[Mo]2%10(O3)(O[Mo]3(O1)(O5)(O[Mo](O2)(O8)(O6)(=O)[O]479%103)=O)=O)=O)=Nc1cc(Cl)ccc1C.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: A new mono-functionalized organoimido hexamolybdate derivative: bis(tetra-<i>n</i>-butylammonium) (5-chloro-2-methylphenylimido)-μ~6~-oxido-dodeca-μ~2~-oxido-pentaoxidohexamolybdate(VI)
• Authors of publication: Li, Qiang; Xiao, Zichen; Chen, Liye; Zhang, Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: m1404 - m1405
• a: 12.9184 ± 0.0009 Å
• b: 20.7309 ± 0.0016 Å
• c: 20.6731 ± 0.0015 Å
• α: 90°
• β: 94.077 ± 0.001°
• γ: 90°
• Cell volume: 5522.5 ± 0.7 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes