Information card for entry 7102863

Structure parameters

• Formula: C76 H72 Mo18 N12 O62 S2
• Calculated formula: C76 H72 Mo18 N12 O62 S2
• SMILES: c1(ccc(cc1)[C+](c1ccc(N)cc1)c1ccc(N)cc1)N.Nc1ccc(cc1)[C+](c1ccc(N)cc1)c1ccc(N)cc1.O=[Mo]123O[Mo]456(=O)O[Mo]78(=O)(O1)O[Mo]19%10([O]%11=S%12(=[O]68)[O]6[Mo]8%13(O2)(=O)O[Mo]26(O4)(=O)O[Mo]%11(O5)(=O)(O1)O[Mo]145(O[Mo]6%11%14(=O)O[Mo]%15%16(=O)O[Mo]%17%18(=O)(O6)O[Mo]6%19([O](=S%20(=[O]%14%18)[O]1[Mo](O%15)(=O)(O4)(O[Mo]14(O%16)([O]%20[Mo](O%17)(O%19)(=O)(O1)O[Mo]1(O3)([O]%12[Mo](O7)(O9)(=O)(O1)O4)(=O)O8)=O)O%10)[Mo](O%11)(O5)(=O)(O6)O2)(=O)O%13)=O)=O.c1(ccc(cc1)[C+](c1ccc(N)cc1)c1ccc(N)cc1)N.Nc1ccc(cc1)[C+](c1ccc(N)cc1)c1ccc(N)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: 39.565 ± 0.003 Å
• b: 19.4321 ± 0.0014 Å
• c: 23.6601 ± 0.0017 Å
• α: 90°
• β: 121.919 ± 0.001°
• γ: 90°
• Cell volume: 15440.3 ± 1.9 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• 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: 0.0768
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.207
• Weighted residual factors for all reflections included in the refinement: 0.2139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No