Information card for entry 2218238

Structure parameters

• Chemical name: Aqua[N-(1-naphthyl)acetamido-λ<i>N</i>]bis[2-(2-pyridyl)phenyl-\ κ^2^<i>N</i>,C^1^]iridium(III) ethylene glycol hemisolvate
• Formula: C35 H31 Ir N3 O3
• Calculated formula: C35 H31 Ir N3 O3
• SMILES: [n]12c(c3ccccc3[Ir]31([n]1ccccc1c1ccccc31)(N(C(=O)C)c1cccc3c1cccc3)[OH2])cccc2.OCCO
• Title of publication: Aqua[<i>N</i>-(1-naphthyl)acetamido-κ<i>N</i>]bis[2-(2-pyridyl)phenyl-κ^2^<i>N</i>,<i>C</i>^1^]iridium(III) ethylene glycol hemisolvate
• Authors of publication: Fu, Hao; Ding, Yuqiang; Chen, Guoqing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: m731
• a: 10.097 ± 0.004 Å
• b: 10.888 ± 0.004 Å
• c: 14.453 ± 0.005 Å
• α: 95.58 ± 0.007°
• β: 92.94 ± 0.007°
• γ: 107.423 ± 0.006°
• Cell volume: 1503.4 ± 1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0495
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes