Information card for entry 7205528

Structure parameters

• Formula: C19 H24 N5 O40 P W12
• Calculated formula: C19 H24 N5 O40 P W12
• SMILES: P(=O)([O-])([O-])[O-].C(#N)C.O=[W]123O[W]45(O[W]67(=O)O[W]8(O5)(=O)O[W]59(=O)O[W]%10(O[W]%11(O2)(O[W](O6)(O3)(=O)O[W]2(O7)(O[W](O%11)(=O)(O[W](O8)(O5)(=O)O2)O%10)=O)=O)(=O)O[W](O1)(O4)(O9)=O)=O.c1cc[nH+]cc1.c1cc[nH+]cc1.C(#N)C.c1cc[nH+]cc1
• Title of publication: Combined XRD and infrared studies of pyridinium species in (PyH)(3)[PW(12)O(40)] single crystals.
• Authors of publication: Pichon, Céline; Mialane, Pierre; Marrot, Jérôme; Binet, Claude; Vimont, Alexandre; Travert, Arnaud; Lavalley, Jean-Claude
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 322 - 327
• a: 23.5058 ± 0.0004 Å
• b: 14.3158 ± 0.0004 Å
• c: 16.6984 ± 0.0005 Å
• α: 90°
• β: 119.933 ± 0.002°
• γ: 90°
• Cell volume: 4869.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0434
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No