Information card for entry 4501711

Structure parameters

• Formula: C40 H80 Mo6 N2 O31
• Calculated formula: C40 H80 Mo6 N2 O31
• SMILES: [C@H]12CCCC[C@H]1OCCOCCO[C@H]1CCCC[C@H]1OCCOCCO2.[NH4+].O=[Mo]1234O[Mo]567(=O)O[Mo]89(O[Mo]%10%11(=O)(O[Mo]%12(=O)(O[Mo](O1)(O%10)(O5)(=O)[O]479%11%12)(O8)O3)O6)(O2)=O.[C@@H]12CCCC[C@@H]1OCCOCCO[C@@H]1CCCC[C@@H]1OCCOCCO2.[NH4+]
• Title of publication: Supramolecular Architectures from Ammonium-Crown Ether Inclusion Complexes in Polyoxometalate Association: Synthesis, Structure, and Spectroscopy
• Authors of publication: Chatterjee, Tanmay; Sarma, Monima; Das, Samar K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 3149
• a: 12.3773 ± 0.0006 Å
• b: 12.1057 ± 0.0006 Å
• c: 20.1711 ± 0.0009 Å
• α: 90°
• β: 104.598 ± 0.001°
• γ: 90°
• Cell volume: 2924.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No