Information card for entry 7055841

Structure parameters

• Formula: C6 H30 Mo6 N3 Na2 O34.5 Te
• Calculated formula: C6 H15 Mo6 N3 Na2 O34.5 Te
• SMILES: C(C1=O[Mo]23(=O)(=O)[O]4[Mo](O[Mo]56(O[Mo]7(O[Mo]89(=O)(=O)[O]([Mo]([O]=C(C[NH3+])O9)(=O)(=O)(O8)O2)[Te]4[O]57)(=O)([O]=C(C[NH3+])O6)=O)(=O)=O)(=O)(O1)(O3)=O)[NH3+].[Na+].O.O.O.[Na+].O.O.O.O.O
• Title of publication: Chiral polyoxomolybdate-based hybrid compounds obtained by spontaneous resolution: syntheses, structures and non-linear optical properties
• Authors of publication: Hou, Yujiao; An, Haiyan; Xu, Tieqi; Zhao, Sangen; Luo, Junhua
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 12
• Pages of publication: 10316
• a: 11.6541 ± 0.0002 Å
• b: 13.9037 ± 0.0003 Å
• c: 11.8748 ± 0.0003 Å
• α: 90°
• β: 113.161 ± 0.001°
• γ: 90°
• Cell volume: 1769.06 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No