Information card for entry 4332612

Structure parameters

• Formula: C14 H34 Mo8 N4 O27
• Calculated formula: C14 H34 Mo8 N4 O27
• SMILES: C1C([NH3+])C2CC[NH+]1CC2.O=[Mo]123(=O)O[Mo]45([O]671[Mo]189(O[Mo]%10%11(=O)(=O)O[Mo]%12([O]41)([O]18%11[Mo]4(O%10)([O]([Mo]6(O3)(=O)(=O)[O]94)[Mo]71(O2)([O]5%12)=O)(=O)=O)(=O)=O)=O)(=O)=O.O.C1C(C2CC[NH+]1CC2)[NH3+]
• 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: 12.7611 ± 0.0008 Å
• b: 16.2554 ± 0.0012 Å
• c: 15.6322 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3242.7 ± 0.4 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for all reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8332
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No