Information card for entry 4075482

Structure parameters

• Formula: C39 H66 N4 O Rh2 S2
• Calculated formula: C39 H62 N4 O Rh2 S2
• SMILES: [Rh]1234([S](c5nc(C(C)(C)C)cn5C(C)(C)C)[Rh]567([S]1c1nc(C(C)(C)C)cn1C(C)(C)C)[CH]1CC[CH]5=[CH]6CC[CH]7=1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.OC
• 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: 10.4217 ± 0.0007 Å
• b: 20.8686 ± 0.0014 Å
• c: 18.8799 ± 0.0012 Å
• α: 90°
• β: 96.62 ± 0.001°
• γ: 90°
• Cell volume: 4078.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0577
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No