Information card for entry 7205558

Structure parameters

• Formula: C36 H24 N4 O4 Zr
• Calculated formula: C36 H24 N4 O4 Zr
• SMILES: [Zr]1234(Oc5c6[n]1cccc6ccc5)(Oc1c5[n]2cccc5ccc1)(Oc1c2[n]3cccc2ccc1)Oc1cccc2ccc[n]4c12
• Title of publication: Discovery of two new phases of zirconium tetrakis(8-hydroxyquinolinolate): synthesis, crystal structure and their electron transporting characteristics in organic light emitting diodes (OLEDs)
• Authors of publication: Kathirgamanathan, Poopathy; Surendrakumar, Sivagnanasundram; Antipan-Lara, Juan; Ravichandran, Seenivasagam; Reddy, Vanga R.; Ganeshamurugan, Subramaniam; Kumaraverl, Muttulingam; Arkley, Vincent; Blake, Alexander J.; Bailey, Daniel
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2011
• Journal volume: 21
• Journal issue: 6
• Pages of publication: 1762
• a: 20.112 ± 0.0007 Å
• b: 8.292 ± 0.0003 Å
• c: 17.3925 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2900.52 ± 0.18 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No