Information card for entry 4075483

Structure parameters

• Formula: C30 H34 Ir N2 O P S
• Calculated formula: C30 H34 Ir N2 O P S
• SMILES: [Ir]1(Sc2[n]1c(cn2C(C)(C)C)C(C)(C)C)([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: 9.243 ± 0.005 Å
• b: 9.618 ± 0.005 Å
• c: 16.901 ± 0.005 Å
• α: 99.912 ± 0.005°
• β: 94.141 ± 0.005°
• γ: 104.632 ± 0.005°
• Cell volume: 1421.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0392
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No