Information card for entry 4078404

Structure parameters

• Chemical name: tetrakis-mu!3$-sulfido-mu!4$-oxide-bis(eta$5!-cyclopentadienyl-titanium(iv))- bis(carbonyl-rhodium(i))-bis(carbonyl-triphenylphosphite-rhodium(i))
• Formula: C50 H40 O11 P2 Rh4 S4 Ti2
• Calculated formula: C50 H40 O11 P2 Rh4 S4 Ti2
• SMILES: [Rh]12([Ti]3456789%10([Rh]%11%12([Ti]%13%14%15%16%17%18%19%20([Rh]3([S]14)([S]%14[Rh]%13([S]%11%15)([P](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1)C#[O])([O]6%12%16)C#[O])[cH]1[cH]%20[cH]%19[cH]%18[cH]%171)([S]25)C#[O])[cH]1[cH]7[cH]8[cH]9[cH]%101)([P](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1)C#[O]
• Title of publication: Oxo Sulfido Heteronuclear Titanium−Rhodium Clusters with an Incomplete Doubly-Fused Cubane Structure
• Authors of publication: Casado, Miguel A.; Ciriano, Miguel A.; Edwards, Andrew J.; Lahoz, Fernando J.; Pérez-Torrente, Jesús J.; Oro, Luis A.
• Journal of publication: Organometallics
• Year of publication: 1998
• Journal volume: 17
• Journal issue: 16
• Pages of publication: 3414
• a: 10.5709 ± 0.0006 Å
• b: 14.141 ± 0.0009 Å
• c: 18.9384 ± 0.0011 Å
• α: 96.796 ± 0.002°
• β: 101.292 ± 0.002°
• γ: 98.254 ± 0.001°
• Cell volume: 2716 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.1052
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No