Information card for entry 2018950

Structure parameters

• Chemical name: Di-μ-dichlorido-bis{bis[2-(5-benzylsulfonyl)-3-fluoro-2-(pyridin-2-yl)phenyl-κ^2^<i>N</i>,<i>C</i>^1^]iridium(III)} toluene monosolvate
• Formula: C79 H60 Cl2 F4 Ir2 N4 O8 S4
• Calculated formula: C72 H52 Cl2 F4 Ir2 N4 O8 S4
• SMILES: O=S(=O)(c1cc2c(c3[n](cccc3)[Ir]342([n]2ccccc2c2c3cc(S(=O)(=O)Cc3ccccc3)cc2F)[Cl][Ir]23([n]5ccccc5c5c2cc(S(=O)(=O)Cc2ccccc2)cc5F)([n]2ccccc2c2c3cc(S(=O)(=O)Cc3ccccc3)cc2F)[Cl]4)c(c1)F)Cc1ccccc1
• Title of publication: The correct assignment of stereochemistry in di-μ-dichlorido-bis{bis[2-(5-benzylsulfonyl)-3-fluoro-2-(pyridin-2-yl)phenyl-κ^2^<i>N</i>,<i>C</i>^1^]iridium(III)} toluene monosolvate
• Authors of publication: Mesto, Ernesto; Scordari, Fernando; Lacalamita, Maria; De Cola, Luisa; Ragni, Roberta; Farinola, Gianluca Maria
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: 480 - 482
• a: 13.5049 ± 0.0004 Å
• b: 14.3144 ± 0.0005 Å
• c: 19.677 ± 0.0006 Å
• α: 89.772 ± 0.002°
• β: 78.954 ± 0.002°
• γ: 74.262 ± 0.002°
• Cell volume: 3588.8 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0948
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1381
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes