Information card for entry 8103196

Structure parameters

• Formula: C53 H51 Ir N4 O2
• Calculated formula: C53 H51 Ir N4 O2
• SMILES: c12cc3ccccc3cc1c1nc(cc(C)[n]1[Ir]132(c2cc4ccccc4cc2c2[n]1c(cc(C)n2)C)OC(=CC(c1ccccc1)=[O]3)c1ccccc1)C.CCCCCC
• Title of publication: Crystal structure of bis[2-(2-naphthyl)-4,6-dimethyl-pyrimidinyl-?2C,N](dibenzoylmethanato)iridium(III) — n-hexane (1:1), [Ir(C16H13N2)2(C15H11O2)] • C6H14
• Authors of publication: Li-Ming Qiang; Long-Tao Zhao; Xin-Ming Dong; Xue-Mei Zhao; Kui Lu; Yu-Fen Zhao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 4
• Pages of publication: 615
• a: 11.0757 ± 0.0009 Å
• b: 13.4228 ± 0.0011 Å
• c: 17.156 ± 0.0015 Å
• α: 90.282 ± 0.001°
• β: 105.346 ± 0.001°
• γ: 112.146 ± 0.001°
• Cell volume: 2262.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No