Information card for entry 4501710

Structure parameters

• Formula: C40 H52 Mo6 N2 O35
• Calculated formula: C40 H48 Mo6 N2 O35
• SMILES: C1Oc2ccccc2OCCOCCOc2ccccc2OCCOC1.[NH4+].[NH4+].O1[Mo]234([O]5678[Mo]9%10(O4)(O[Mo]415(O[Mo]16(O[Mo]7(O3)(O9)(O[Mo]8(O2)(O1)(=O)O4)=O)(O%10)=O)=O)=O)=O.c1cccc2OCCOCCOc3ccccc3OCCOCCOc12.O.O.O.O
• 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: 22.4502 ± 0.0014 Å
• b: 11.7332 ± 0.0007 Å
• c: 22.0464 ± 0.0014 Å
• α: 90°
• β: 90.845 ± 0.001°
• γ: 90°
• Cell volume: 5806.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0817
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No