Information card for entry 7055842

Structure parameters

• Formula: C6 H30 Mo6 N3 Na2 O34.5 Se
• Calculated formula: C6 H15 Mo6 N3 Na2 O34.5 Se
• SMILES: [Se]12=[O]3[Mo]45(O[Mo]67([O]2[Mo](O[Mo]28([O]1[Mo](O[Mo]3(O4)(=O)(=O)OC(=[O]5)C[NH3+])(O2)(=O)(=O)OC(=[O]8)C[NH3+])(=O)=O)(O6)(=O)(=O)OC(=[O]7)C[NH3+])(=O)=O)(=O)=O.[Na+].[Na+].O.O.O.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: 11.6276 ± 0.0005 Å
• b: 13.9826 ± 0.0007 Å
• c: 11.8503 ± 0.0007 Å
• α: 90°
• β: 113.215 ± 0.002°
• γ: 90°
• Cell volume: 1770.67 ± 0.16 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: 0.0279
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No