Information card for entry 4340367

Structure parameters

• Common name: complex 2
• Formula: C35 H40 B Cl2 F4 Ir N10
• Calculated formula: C35 H40 B Cl2 F4 Ir N10
• SMILES: [Ir]123(c4c(c5[n]2nn(C)n5)cccc4)(c2c(c4[n]3nn(C)n4)cccc2)[n]2ccc(cc2c2cc(cc[n]12)C(C)(C)C)C(C)(C)C.C(Cl)Cl.[B](F)(F)(F)[F-]
• Title of publication: Iridium(III) Complexes with Phenyl-tetrazoles as Cyclometalating Ligands.
• Authors of publication: Monti, Filippo; Baschieri, Andrea; Gualandi, Isacco; Serrano-Pérez, Juan J; Junquera-Hernández, José M; Tonelli, Domenica; Mazzanti, Andrea; Muzzioli, Sara; Stagni, Stefano; Roldan-Carmona, Cristina; Pertegás, Antonio; Bolink, Henk J.; Ortí, Enrique; Sambri, Letizia; Armaroli, Nicola
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 14
• Pages of publication: 7709 - 7721
• a: 11.3642 ± 0.001 Å
• b: 12.0847 ± 0.0011 Å
• c: 17.144 ± 0.002 Å
• α: 104.668 ± 0.002°
• β: 96.421 ± 0.002°
• γ: 116.715 ± 0.001°
• Cell volume: 1964 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No