Information card for entry 1543953

Structure parameters

• Formula: C43 H31 Cl6 Ir N5 O4 P S
• Calculated formula: C43 H31 Cl6 Ir N5 O4 P S
• SMILES: [Ir]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)(c3c(c4ccc(c[n]14)N(=O)=O)cccc3)(c1c(c3ccc(c[n]23)N(=O)=O)cccc1)N=C=S.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Syntheses, structures and properties of cyclometalated iridium(III) complexes based on 2-phenyl-5-nitropyridyl and different strong-field ancillary ligands
• Authors of publication: Rui Zhao; Feng-Ling Wang; Gao Liu; Xuan Shen; Xin Wang; Ting Yang; Zhao Qiu; Ying-Jie Zhang; Su Jing; Yan Xu; Dun-Ru Zhu
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2014
• Pages of publication: 372 - 378
• a: 12.1294 ± 0.001 Å
• b: 14.2619 ± 0.0012 Å
• c: 14.6503 ± 0.0013 Å
• α: 85.858 ± 0.001°
• β: 79.708 ± 0.001°
• γ: 66.392 ± 0.001°
• Cell volume: 2284.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No