Information card for entry 2227245

Structure parameters

• Chemical name: <i>mer</i>-[3-Phenyl-5-(2-pyridyl-κ<i>N</i>)-1,2,4-triazol-1-ido- κ<i>N</i>^1^]bis(2-quinolylphenyl-κ^2^<i>C</i>^1^,<i>N</i>)iridium(III) deuterochloroform disolvate
• Formula: C45 H29 Cl6 D2 Ir N6
• Calculated formula: C44 H30 Cl3 Ir N6
• SMILES: [Ir]123([n]4c(ccc5ccccc45)c4c1cccc4)([n]1c(ccc4ccccc14)c1c2cccc1)n1nc(nc1c1[n]3cccc1)c1ccccc1.C(Cl)(Cl)Cl
• Title of publication: <i>mer</i>-[3-Phenyl-5-(2-pyridyl-κ<i>N</i>)-1,2,4-triazol-1-ido-κ<i>N</i>^1^]bis(2-quinolylphenyl-κ^2^<i>C</i>^1^,<i>N</i>)iridium(III) deuterochloroform disolvate
• Authors of publication: Jones, Peter G.; Freund, Andreas; Debeaux, Marc; Kowalsky, Wolfgang; Johannes, Hans-Hermann
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: m1408 - m1409
• a: 9.1399 ± 0.0003 Å
• b: 12.443 ± 0.0005 Å
• c: 17.6762 ± 0.0006 Å
• α: 81.493 ± 0.004°
• β: 81.509 ± 0.004°
• γ: 85.193 ± 0.004°
• Cell volume: 1962.42 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes