Information card for entry 4334976

Structure parameters

• Formula: C31 H51 Cl2 O2.5 Os P2 S
• Calculated formula: C31 H51 Cl2 O2.5 Os P2 S
• SMILES: [Os]12(Cl)(Cl)([P](c3c4[O]2c2c(C(c4ccc3)(C)C)cccc2[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[S](=O)(C)C.O(CC)CC
• Title of publication: POP-Pincer Osmium-Polyhydrides: Head-to-Head (Z)-Dimerization of Terminal Alkynes
• Authors of publication: Joaquín Alós; Tamara Bolaño; Miguel A. Esteruelas; Montserrat Oliván; Enrique Oñate; Marta Valencia
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6199 - 6213
• a: 18.775 ± 0.002 Å
• b: 13.0623 ± 0.0018 Å
• c: 27.771 ± 0.004 Å
• α: 90°
• β: 94.263 ± 0.005°
• γ: 90°
• Cell volume: 6791.8 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0864
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No