Information card for entry 4075479

Structure parameters

• Formula: C34 H48 Ir2 N2 S2
• Calculated formula: C34 H39 Ir2 N2 S2
• Title of publication: Effects of the Heterocycle and Its Substituents on Structure and Fluxionality in Rhodium(I) and Iridium(I) Complexes with the Hindered Thiolates 6-tert-Butylpyridine-2-thiolate and 1-Alkyl-4-tert-butylimidazole-2-thiolate (alkyl = methyl andtert-butyl)
• Authors of publication: Miranda-Soto, Valentín; Pérez-Torrente, Jesús J.; Oro, Luis A.; Lahoz, Fernando J.; Martín, M. Luisa; Parra-Hake, Miguel; Grotjahn, Douglas B.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 18
• Pages of publication: 4374
• a: 11.665 ± 0.003 Å
• b: 28.63 ± 0.007 Å
• c: 11.17 ± 0.003 Å
• α: 90°
• β: 117.252 ± 0.005°
• γ: 90°
• Cell volume: 3316.4 ± 1.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No