Information card for entry 2238374

Structure parameters

• Chemical name: Bis[2-(1,3-benzothiazol-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>][1,3-bis(4-bromophenyl)propane-1,3-dionato-κ^2^<i>O</i>,<i>O</i>']iridium(III)
• Formula: C41 H25 Br2 Ir N2 O2 S2
• Calculated formula: C41 H25 Br2 Ir N2 O2 S2
• SMILES: C1(=CC(c2ccc(cc2)Br)=[O][Ir]23(O1)([n]1c4c(cccc4)sc1c1ccccc21)c1c(c2[n]3c3c(cccc3)s2)cccc1)c1ccc(cc1)Br
• Title of publication: Bis[2-(1,3-benzothiazol-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>][1,3-bis(4-bromophenyl)propane-1,3-dionato-κ^2^<i>O</i>,<i>O</i>']iridium(III)
• Authors of publication: Kim, Young-Inn; Yun, Seong-Jae; Kang, Sung Kwon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: m443
• a: 15.888 ± 0.004 Å
• b: 12.689 ± 0.003 Å
• c: 17.143 ± 0.005 Å
• α: 90°
• β: 100.28 ± 0.05°
• γ: 90°
• Cell volume: 3400.6 ± 1.6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes