Information card for entry 2202806

Structure parameters

• Formula: C27 H23 Cl F12 Ir N5 P2
• Calculated formula: C27 H23 Cl F12 Ir N5 P2
• SMILES: [Ir]123(Cl)([n]4c(c5[n]1c(c1[n]2cccc1)ccc5)cccc4)[n]1ccc(cc1c1[n]3ccc(c1)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: (4,4'-Dimethyl-2,2'-bipyridine)chloro-(2,2':6',2''-terpyridine)-iridium(III) hexafluorophosphate
• Authors of publication: Naokazu Yoshikawa; Jun Sakamoto; Nobuko Kanehisa; Yasushi Kai; Takeko Matsumura-Inoue; Hiroshi Takashima; Keiichi Tsukahara
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: m830 - m832
• a: 10.9819 ± 0.0001 Å
• b: 13.5905 ± 0.0002 Å
• c: 14.0636 ± 0.0003 Å
• α: 77.32 ± 0.003°
• β: 79.481 ± 0.003°
• γ: 69.137 ± 0.001°
• Cell volume: 1900.94 ± 0.06 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.501
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes