Information card for entry 4501709

Structure parameters

• Formula: C68 H118 N6 O66 Si W12
• Calculated formula: C68 H102 N6 O68 Si W12
• SMILES: c12ccccc1OCCOCCOCCOCCOCCO2.[NH4+].[NH4+].N#CC.O1c2c(OCCOCCOCCOCCOCC1)cccc2.[W]1234(=O)O[W]567(O[W]89%10%11(O[W]%12%13%14([O]%15%16[W]%17%18(O[W]%19%20%21(O3)(=O)O[W]3%22%23(O2)([O]2[Si]%24%25%26%16([O]%20[W]%16%20(O%19)(=O)(O%17)O[W](O1)(O6)([O]47%24)(=O)O[W](O%14)(O8)([O]%25%16)(O%20)(=O)[O]%11%26)([O]%10[W]2(O[W]%15(O%18)(=O)(O3)O%13)(O%22)(O9)(=O)O5)[O]%21%23)=O)(=O)O%12)=O)=O)=O.c12ccccc1OCCOCCOCCOCCOCCO2.[NH4+].[NH4+].N#CC.O1c2c(cccc2)OCCOCCOCCOCCOCC1
• 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: 13.4862 ± 0.0018 Å
• b: 15.132 ± 0.002 Å
• c: 15.324 ± 0.002 Å
• α: 66.302 ± 0.002°
• β: 70.832 ± 0.002°
• γ: 74.559 ± 0.002°
• Cell volume: 2672 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.399
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No