Information card for entry 4332615

Structure parameters

• Formula: C14 H32 Mo8 N4 O26
• Calculated formula: C14 H32 Mo8 N4 O26
• SMILES: [Mo]123(=O)(=O)O[Mo]45([O]673[Mo]38(O2)([O]5[Mo]25([O]4[Mo]497([O]7[Mo]6(O1)(=O)(=O)[O]3[Mo]17([O]824[Mo](O5)(O9)(O1)(=O)=O)(=O)=O)=O)(=O)=O)=O)(=O)=O.[NH+]12C[C@@H]([NH3+])C(CC1)CC2.[NH+]12C[C@@H]([NH3+])C(CC1)CC2
• Title of publication: Directed Synthesis of Noncentrosymmetric Molybdates Using Composition Space Analysis
• Authors of publication: Veltman, Thomas R.; Stover, Adam K.; Narducci Sarjeant, Amy; Ok, Kang Min; Halasyamani, P. Shiv; Norquist, Alexander J.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 14
• Pages of publication: 5529 - 5537
• a: 7.2685 ± 0.0003 Å
• b: 11.6423 ± 0.0005 Å
• c: 19.6887 ± 0.0009 Å
• α: 90°
• β: 99.948 ± 0.004°
• γ: 90°
• Cell volume: 1641.05 ± 0.12 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for all reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections included in the refinement: 0.0438
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8776
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No