Information card for entry 2205326

Structure parameters

• Chemical name: Tris{trans-4-[p-(N,N-diethylamino)styryl]-N-methylpyridinium} dodecatungstophosphate
• Formula: C54 H69 N6 O40 P W12
• Calculated formula: C54 H69 N6 O40 P W12
• SMILES: c1cc(cc[n+]1C)/C=C/c1ccc(cc1)N(CC)CC.c1cc(cc[n+]1C)/C=C/c1ccc(cc1)N(CC)CC.c1cc(cc[n+]1C)/C=C/c1ccc(cc1)N(CC)CC.P123=[O]45[W]678(=O)O[W]9%10%11([O]%123[W]3%13(=O)(O[W]%14%15%16([O]%171[W]1%18(=O)(O[W]4(=O)(O8)(O[W]45(=O)(O6)O[W]%12(=O)(O[W]%17(=O)(O4)(O1)O%15)(O%10)O%13)O[W]14([O]52[W](=O)(O%16)(O[W]5(=O)(O7)(O4)O9)(O1)O3)(=O)O%18)O%14)=O)O%11)=O
• Title of publication: Tris{<i>trans</i>-4-[<i>p</i>-(<i>N</i>,<i>N</i>-diethylamino)styryl]-<i>N</i>-methylpyridinium} dodecatungstophosphate
• Authors of publication: Xuejie Tan; Sixiu Sun; Shu-Lian Liu; Jian-Ping Ma; Dian-Xiang Xing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: m437 - m440
• a: 32.394 ± 0.004 Å
• b: 21.167 ± 0.003 Å
• c: 13.013 ± 0.0015 Å
• α: 90°
• β: 93.467 ± 0.002°
• γ: 90°
• Cell volume: 8906 ± 2 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.2137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes