Information card for entry 2208823

Structure parameters

• Chemical name: Bis(2,2'-bipyridine){3,8-bis[2-(4-tolyl)ethynyl]-1,10- phenanthroline}ruthenium(II) bis(hexafluorophosphate)
• Formula: C50 H36 F12 N6 P2 Ru
• Calculated formula: C50 H36 F12 N6 P2 Ru
• SMILES: c1c(cc2ccc3cc(c[n]4c3c2[n]1[Ru]124([n]3ccccc3c3cccc[n]13)[n]1ccccc1c1cccc[n]21)C#Cc1ccc(cc1)C)C#Cc1ccc(cc1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Bis(2,2'-bipyridine){3,8-bis[2-(4-tolyl)ethynyl]-1,10-phenanthroline}ruthenium(II) bis(hexafluorophosphate)
• Authors of publication: Michito Shiotsuka; Yasuhiro Inui; Mitsuhiro Ito; Satoru Onaka; Tomoji Ozeki; Hirokazu Chiba
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: m980 - m982
• a: 11.284 ± 0.001 Å
• b: 13.083 ± 0.001 Å
• c: 17.76 ± 0.001 Å
• α: 98.922 ± 0.003°
• β: 94.625 ± 0.002°
• γ: 111.605 ± 0.004°
• Cell volume: 2381 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.3282 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No