Information card for entry 4301872

Structure parameters

• Formula: C46 H42 Cl10 Cu2 P2 Ti2
• Calculated formula: C46 H42 Cl10 Cu2 P2 Ti2
• SMILES: [P]1([c]23[cH]4[cH]5[cH]6[cH]2[Ti]27893456([cH]3[cH]9[cH]8[cH]7[cH]23)([Cl][Cu]21[Cl][Cu]1([P]([c]34[cH]5[cH]6[cH]7[cH]3[Ti]389%104567([cH]4[cH]8[cH]%10[cH]9[cH]34)([Cl]1)Cl)(c1ccccc1)c1ccccc1)[Cl]2)Cl)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Symmetric Heteropolynuclear Ti(IV)/Cu(I) Complexes Exhibiting Stepwise Electrochemical Reductions to Ti(III) Species
• Authors of publication: Pierre Le Gendre; Virginie Comte; Marie-Joëlle Ondel-Eymin; Claude Moïse; Eveline Pousson; Philippe Richard; Yves Mugnier; Daniel Fortin; René T. Boeré; Pierre D. Harvey
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 3095 - 3103
• a: 9.577 ± 0.0002 Å
• b: 15.5025 ± 0.0003 Å
• c: 17.1445 ± 0.0003 Å
• α: 90°
• β: 93.38 ± 0.001°
• γ: 90°
• Cell volume: 2540.97 ± 0.08 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No