Information card for entry 4500297

Structure parameters

• Formula: C40 H62 K2 Mo8 N20 Na2 O42
• Calculated formula: C40 H50 K2 Mo8 N20 Na2 O42
• SMILES: C12(C)N3CN4C(=O)N5CN6C7(C8(N9C(=O)N7CN7C(=O)N(CN2C(=O)N2C1(N(C3=O)CN1C(=O)N3CN%10C(=O)N(C%11(C%10(C)N(CN%10C(=O)N(C2)C1(C)C3%10C)C(=O)N%11C9)C)CN8C6=O)C)C4(C)C57C)C)C.[K+].O.[Na+].O.[Mo]12(O[Mo]34(O[Mo]56([O]1[Mo](O6)(=O)(O[Mo]16(O[Mo]7([O]21)(O[Mo](=O)(O4)([O]7[Mo]([O]35)(O6)=O)=O)(=O)=O)(=O)=O)=O)(=O)=O)(=O)=O)=O.O.[K+].O.[Na+].O.O
• Title of publication: Effects of Cocrystalline Subunits on the Supramolecular Chemistry of Me10Q[5]: From Simple Inorganic Anions to Cluster Anions
• Authors of publication: Lin, Jingxiang; Lü, Jian; Cao, Minna; Cao, Rong
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 778
• a: 17.271 ± 0.003 Å
• b: 14.611 ± 0.003 Å
• c: 28.685 ± 0.006 Å
• α: 90°
• β: 101.7 ± 0.004°
• γ: 90°
• Cell volume: 7088 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.2
• Weighted residual factors for all reflections included in the refinement: 0.2314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No