Information card for entry 4309784

Structure parameters

• Formula: C24 H40 Cu Mo6 O31
• Calculated formula: C24 H40 Cu Mo6 O31
• SMILES: O=[Mo]1234O[Mo]567([O]89%103[Mo]3(O1)(=O)(O[Mo]18(=O)(O[Mo]9(O3)(=O)(O[Mo]%10(O1)(=O)(O4)O5)O2)O6)O7)=O.[Cu]1([O]2CCOc3ccccc3OCCOCC[O]1CCOc1ccccc1OCCOCC2)([OH2])([OH2])([OH2])[OH2]
• Title of publication: Inclusion of a Cu2+ Ion by a Large-Cavity Crown Ether Dibenzo-24-Crown-8 through Supramolecular Interactions
• Authors of publication: Vaddypally Shivaiah; Samar K. Das
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 7313 - 7315
• a: 9.3293 ± 0.0006 Å
• b: 10.8783 ± 0.0007 Å
• c: 12.2488 ± 0.0007 Å
• α: 101.626 ± 0.001°
• β: 107.701 ± 0.001°
• γ: 111.912 ± 0.001°
• Cell volume: 1026.55 ± 0.11 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: 0.0273
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No