Information card for entry 2212560

Structure parameters

• Chemical name: Di-μ-benzenethiolato-μ-chlorido-bis{hydrido[(S)-(-)-2,2'-bis(di-<i>p</i>- tolylphosphanyl)-1,1'-binaphthyl]iridium(III)} chloride 1,2-dichloroethane disolvate
• Formula: C112 H100 Cl6 Ir2 P4 S2
• Calculated formula: C112 H100 Cl6 Ir2 P4 S2
• SMILES: [S]1([IrH]23([P](c4ccc5ccccc5c4c4c5ccccc5ccc4[P]2(c2ccc(cc2)C)c2ccc(cc2)C)(c2ccc(cc2)C)c2ccc(cc2)C)[Cl][IrH]21([S]3c1ccccc1)[P](c1ccc3ccccc3c1c1c3ccccc3ccc1[P]2(c1ccc(cc1)C)c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1.C(CCl)Cl.[Cl-].C(CCl)Cl
• Title of publication: Di-μ-benzenethiolato-μ-chlorido-bis{hydrido[(<i>S</i>)-({-})-2,2'-bis(di-<i>p</i>-tolylphosphanyl)-1,1'-binaphthyl]iridium(III)} chloride 1,2-dichloroethane disolvate
• Authors of publication: Tsuneaki Yamagata; Kazunori Hoshida; Aika Iseki; Kazuhide Tani
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: m918 - m920
• a: 16.8773 ± 0.0003 Å
• b: 21.1322 ± 0.0004 Å
• c: 27.4623 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9794.6 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes