Information card for entry 7014226

Structure parameters

• Common name: Os3(CO)9(C6H6O)(PEt3)
• Formula: C21 H21 O10 Os3 P
• Calculated formula: C21 H21 O10 Os3 P
• SMILES: C(#[O])[Os]12(C#[O])(C#[O])[C]34=[C]5(C(C)[Os]1(C#[O])(C#[O])(C#[O])([P](CC)(CC)CC)[Os]245(C#[O])(C#[O])C#[O])OC=C3
• Title of publication: Reactions of 2,4-hexadiyne-1,6-diol with [H2Os3(CO)9(PR3)] clusters. Cyclization of the diyne and reversible exchange of the phosphine ligands between different positions of the "Os3C3" framework.
• Authors of publication: Tunik, Sergey P.; Khripun, Vassily D.; Haukka, Matti; Pakkanen, Tapani A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 11
• Pages of publication: 1775 - 1782
• a: 10.3317 ± 0.0001 Å
• b: 15.5444 ± 0.0002 Å
• c: 15.7323 ± 0.0002 Å
• α: 90°
• β: 97.3 ± 0.0008°
• γ: 90°
• Cell volume: 2506.13 ± 0.05 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No