Information card for entry 4332975

Structure parameters

• Formula: C20 H21 Cl2 Ir N2 O S
• Calculated formula: C20 H21 Cl2 Ir N2 O S
• SMILES: [Ir]12([S](=O)(C)C)([n]3ccccc3c3c2c(c(cc3C)C)c2[n]1cccc2)(Cl)Cl
• Title of publication: Luminescent Complexes of Iridium(III) Containing N∧C∧N-Coordinating Terdentate Ligands
• Authors of publication: Wilkinson, Andrew J.; Puschmann, Horst; Howard, Judith A. K.; Foster, Clive E.; Williams, J. A. Gareth
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 21
• Pages of publication: 8685 - 8699
• a: 14.379 ± 0.011 Å
• b: 8.779 ± 0.007 Å
• c: 15.889 ± 0.012 Å
• α: 90°
• β: 97.811 ± 0.007°
• γ: 90°
• Cell volume: 1987 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.0496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No