Information card for entry 2227209

Structure parameters

• Chemical name: <i>mer</i>-Bis[2-(1,3-benzothiazol-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]{3- phenyl-5-(2-pyridyl)-1,2,4-triazol-1-ido- κ^2^<i>N</i>^1^,<i>N</i>^5^}iridium(III) deuterochloroform 3.5-solvate
• Formula: C42.5 H25 Cl10.5 D3.5 Ir N6 S2
• Calculated formula: C42.5 H28.5 Cl10.5 Ir N6 S2
• Title of publication: <i>mer</i>-Bis[2-(1,3-benzothiazol-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>][3-phenyl-5-(2-pyridyl)-1,2,4-triazol-1-ido-κ^2^<i>N</i>^1^,<i>N</i>^5^]iridium(III) deuterochloroform 3.5-solvate
• Authors of publication: Jones, Peter G.; Freund, Andreas; Weinkauf, Andreas; Kowalsky, Wolfgang; Johannes, Hans-Hermann
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: m1088 - m1089
• a: 11.7521 ± 0.0004 Å
• b: 13.5592 ± 0.0004 Å
• c: 15.8373 ± 0.0004 Å
• α: 74.045 ± 0.003°
• β: 79.247 ± 0.003°
• γ: 76.002 ± 0.003°
• Cell volume: 2334.8 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.0473
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes