Information card for entry 4077830

Structure parameters

• Formula: C21 H17 Ir3 O8 S2 Ti
• Calculated formula: C21 H17 Ir3 O8 S2 Ti
• SMILES: [Ir]1([S]2[Ir]([S]1[Ir]2(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O].[Ti]123456789(OC(=CC(=[O]1)C)C)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Deprotonation of Cp2Ti(SH)2with Mononuclear Rhodium and Iridium Compounds: A New Route to Trinuclear Early−Late Heterobimetallic Complexes
• Authors of publication: Casado, Miguel A.; Pérez-Torrente, Jesús J.; Ciriano, Miguel A.; Edwards, Andrew J.; Lahoz, Fernando J.; Oro, Luis A.
• Journal of publication: Organometallics
• Year of publication: 1999
• Journal volume: 18
• Journal issue: 25
• Pages of publication: 5299
• a: 9.379 ± 0.003 Å
• b: 14.912 ± 0.008 Å
• c: 18.946 ± 0.005 Å
• α: 90°
• β: 93.39 ± 0.07°
• γ: 90°
• Cell volume: 2645.1 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for all reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections: 1.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No