Information card for entry 7035670

Structure parameters

• Formula: C40 H52 Mo6 N6 O21
• Calculated formula: C40 H52 Mo6 N6 O21
• SMILES: CCN(CC)c1ccc2nc3c([o+]c2c1)cc(N(CC)CC)cc3.O1[Mo]234(=O)O[Mo]567(O[Mo]89%10(O[Mo]%11(O2)([O]2459[Mo](O3)(O[Mo]12(O8)(=O)O%11)(O%10)(O7)=O)(O6)=O)=O)=O.CCN(CC)c1ccc2c([o+]c3c(n2)ccc(N(CC)CC)c3)c1
• Title of publication: Dye-sensitized polyoxometalate for visible-light-driven photoelectrochemical cells.
• Authors of publication: Gao, Junkuo; Miao, Jianwei; Li, Yongxin; Ganguly, Rakesh; Zhao, Yang; Lev, Ovadia; Liu, Bin; Zhang, Qichun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 32
• Pages of publication: 14354 - 14358
• a: 10.9209 ± 0.0006 Å
• b: 19.2268 ± 0.0013 Å
• c: 11.9644 ± 0.0007 Å
• α: 90°
• β: 101.122 ± 0.002°
• γ: 90°
• Cell volume: 2465 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0326
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No