Information card for entry 4078953

Structure parameters

• Chemical name: (pS,S~S~)-Dichloro[(1,2,3,3a,7a-η)-1-[2-(methylsulfinyl-κS)-1-naphthyl]- 2-methyl-1H-inden-1-yl]rhodium
• Formula: C27 H23 Cl2 O Rh S
• Calculated formula: C27 H23 Cl2 O Rh S
• SMILES: [Rh]12345(Cl)(Cl)[S](=O)(c6c([c]75[c]1([cH]2[c]13cccc[c]471)C)c1c(cc6)cccc1)C.c1ccccc1
• Title of publication: Stereospecific Syntheses and Structures of Planar Chiral Bidentate η5:κS-Indenyl-Sulfanyl and-Sulfinyl Complexes of Rhodium(III)
• Authors of publication: Baker, Robert W.; Radzey, Hanna; Lucas, Nigel T.; Turner, Peter
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 15
• Pages of publication: 5622
• a: 10.69015 ± 0.00018 Å
• b: 14.5286 ± 0.0002 Å
• c: 15.0235 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2333.34 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No