Information card for entry 7110538

Structure parameters

• Chemical name: 5,5''-Bis{((5-cyclopentadienyl)-[(6-(4,7-di-n-butylbenzo[b]thien-2-yl)] -ruthenium}-2,2':5',2''-terthiophene bishexafluorophosphate
• Formula: C54 H58 F12 P2 Ru2 S5
• Calculated formula: C108 H116 F24 P4 Ru4 S10
• SMILES: C1(=C[c]23[c]4([cH]5[cH]6[Ru]789%10%11245([cH]2[cH]7[cH]%11[cH]8[cH]92)[c]6([c]3%10S1)CCCC)CCCC)c1ccc(s1)c1sc(c2sc(C3=C[c]45[c]6([c]7([cH]8[cH]9[c]4(CCCC)[Ru]4%10%11%1256789[cH]5[cH]4[cH]%10[cH]%11[cH]%125)CCCC)S3)cc2)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: First crystallographic structure determination of an oligothiophene metal π-complex
• Authors of publication: Grüner, Gerhard; Bäuerle, Peter; Debaerdemaeker, Tony
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 12
• Pages of publication: 1097
• a: 14.4444 ± 0.0015 Å
• b: 16.998 ± 0.003 Å
• c: 27.623 ± 0.003 Å
• α: 90°
• β: 99.941 ± 0.013°
• γ: 90°
• Cell volume: 6680.3 ± 1.6 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1789
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.2276
• Weighted residual factors for all reflections included in the refinement: 0.2585
• Goodness-of-fit parameter for all reflections included in the refinement: 0.784
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No