Information card for entry 4310671

Structure parameters

• Common name: fac-Co(ppz)3
• Chemical name: fac-tris-(1-phenylpyrazolato, N,C2)cobalt(III) [fac-Co(ppz)3]
• Formula: C27.5 H22 Cl Co N6
• Calculated formula: C27.5 H22 Cl Co N6
• SMILES: [Co]123([n]4n(c5c1cccc5)ccc4)([n]1n(c4c2cccc4)ccc1)[n]1n(c2c3cccc2)ccc1.ClCCl
• Title of publication: Organometallic Complexes as Hole-Transporting Materials in Organic Light-Emitting Diodes
• Authors of publication: Xiaofan Ren; Bert D. Alleyne; Peter I. Djurovich; Chihaya Adachi; Irina Tsyba; Robert Bau; Mark E. Thompson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 1697 - 1707
• a: 13.6121 ± 0.0012 Å
• b: 15.56 ± 0.0012 Å
• c: 22.9603 ± 0.0017 Å
• α: 90°
• β: 100.52 ± 0.005°
• γ: 90°
• Cell volume: 4781.3 ± 0.7 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• 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: 0.1062
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.1868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No