Information card for entry 4075480

Structure parameters

• Formula: C56 H54 N2 O2 P2 Rh2 S2
• Calculated formula: C56 H54 N2 O2 P2 Rh2 S2
• SMILES: [Rh]1([S](c2nc(ccc2)C(C)(C)C)[Rh]([S]1c1nc(ccc1)C(C)(C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
• 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: 12.0428 ± 0.0014 Å
• b: 12.705 ± 0.0014 Å
• c: 18.72 ± 0.002 Å
• α: 81.561 ± 0.002°
• β: 72.552 ± 0.002°
• γ: 69.439 ± 0.002°
• Cell volume: 2555.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No