Information card for entry 7043544

Structure parameters

• Common name: D-bpy
• Chemical name: 4
• Formula: C64 H124 N6 O63 P2 V3 W15
• Calculated formula: C64 H124 N6 O63 P2 V3 W15
• SMILES: [W]1234(O[V]567([O]8[V]9%10%11([O]%12[V]%13%14([O]5CC(NC(=O)c5ccnc(c5)c5nccc(c5)C)(C8)C%12)(=O)O[W]58%12(O[W]%15%16(O%10)(O[W]%10(O9)(O2)(=O)[O]3=P([O]7%11%14)([O]8%15)[O]2[W]3(O%13)(O5)(O[W]2(O6)(O1)(=O)O[W]125(O[W]67(O3)(O[W]38(O%12)(O[W]9%11(O%16)(O[W]%12%13(O%10)(O[W]%10(O4)(O1)(=O)[O]%12=P([O]39)([O]26)[O]12[W]3(O5)(O%10)(O[W]2(O8)(O7)(O[W]1(O%13)(O%11)(O3)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Covalent hybrids based on Re(I) tricarbonyl complexes and polypyridine-functionalized polyoxometalate: synthesis, characterization and electronic properties
• Authors of publication: Auvray, Thomas; Santoni, Marie-Pierre; Hasenknopf, Bernold; Hanan, Garry
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 28.0308 ± 0.001 Å
• b: 36.9998 ± 0.0013 Å
• c: 15.5102 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16086.2 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1782
• Weighted residual factors for all reflections included in the refinement: 0.1867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No