Information card for entry 2206257

Structure parameters

• Chemical name: (2,2'-Bipyridine)chloro(4'-tolyl-2,2':6',2"-terpyridine)iridium(III) bis(hexafluorophosphate) acetonitrile disolvate
• Formula: C36 H31 Cl F12 Ir N7 P2
• Calculated formula: C36 H31 Cl F12 Ir N7 P2
• SMILES: [Ir]123(Cl)([n]4ccccc4c4[n]1c(cc(c4)c1ccc(cc1)C)c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC
• Title of publication: (2,2'-Bipyridine)chloro(4'-tolyl-2,2':6',2''-terpyridine)iridium(III) bis(hexafluorophosphate) acetonitrile disolvate
• Authors of publication: Yutaka, Tomona; Obara, Shinya; Haga, Masa-aki; Yokoyama, Yoshimi; Sakai, Ken
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: m1357 - m1359
• a: 11.3701 ± 0.0005 Å
• b: 19.4632 ± 0.0008 Å
• c: 17.7735 ± 0.0007 Å
• α: 90°
• β: 103.338 ± 0.001°
• γ: 90°
• Cell volume: 3827.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0202
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections included in the refinement: 0.0449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes