Information card for entry 7102864

Structure parameters

• Formula: C101.5 H131.5 Mo8 N20.5 O34.5
• Calculated formula: C94 H114 Mo8 N18 O32
• SMILES: [Mo]123(=O)(=O)O[Mo]45([O]673[Mo]3(O2)(=O)(=O)[O]2[Mo]86(O1)([O]4[Mo]14([O]5[Mo]567([O]3[Mo]32(=O)([O]815[Mo](O3)(O6)(O4)(=O)=O)=O)=O)(=O)=O)=O)(=O)=O.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.Nc1ccc([C+](c2ccc(N)cc2)c2ccc(N)cc2)cc1.Nc1ccc([C+](c2ccc(N)cc2)c2ccc(N)cc2)cc1.Nc1ccc([C+](c2ccc(N)cc2)c2ccc(N)cc2)cc1.Nc1ccc([C+](c2ccc(N)cc2)c2ccc(N)cc2)cc1
• Title of publication: Facile assembly of hybrid materials containing polyoxometalate cluster anions and organic dye cations: crystal structures and initial spectral characterization.
• Authors of publication: Xie, Jingli; Abrahams, Brendan F; Wedd, Anthony G
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 5
• Pages of publication: 576 - 578
• a: 16.0479 ± 0.0016 Å
• b: 16.3393 ± 0.0016 Å
• c: 26.093 ± 0.003 Å
• α: 84.935 ± 0.002°
• β: 89.47 ± 0.002°
• γ: 63.896 ± 0.002°
• Cell volume: 6116.6 ± 1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.1009
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No