Information card for entry 4501708

Structure parameters

• Formula: C32 H64 Mo6 N2 O25
• Calculated formula: C32 H64 Mo6 N2 O25
• SMILES: c12ccccc1OCCOCCOCCOCCOCCO2.C(CCC)[N+](CCCC)(CCCC)CCCC.[Mo]1234(=O)O[Mo]567(O[Mo]89(O3)(=O)O[Mo]3%10(O2)(O[Mo]2(O1)(O5)(=O)O[Mo](O8)(O6)(O3)(=O)[O]479%102)=O)=O.[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: 11.453 ± 0.003 Å
• b: 11.792 ± 0.003 Å
• c: 19.729 ± 0.005 Å
• α: 73.125 ± 0.004°
• β: 73.409 ± 0.004°
• γ: 85.848 ± 0.004°
• Cell volume: 2443.4 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No