Information card for entry 7052425

Structure parameters

• Chemical name: Compound 2
• Formula: C24 H10 N2 O10 Os3
• Calculated formula: C24 H10 N2 O10 Os3
• SMILES: [Os]12([Os]34([Os]1(C#[O])(C#[O])(C#[O])(C3=O)C4(c1[n]2cccc1)c1ccc2ccccn12)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Molecular rearrangements of diynes coordinated to triosmium carbonyl clusters: reactions of [Os3(�-H)2(CO)10] and [Os3(CO)10(MeCN)2] with 1,4-dipyridylbuta-1,3-diyne
• Authors of publication: Clarke, Lionel P.; Cole, Jacqueline M.; Davies, John E.; French, Alexandra; Koentjoro, Olivia F.; Raithby, Paul R.; Shields, Gregory P.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 1
• Pages of publication: 145
• a: 21.296 ± 0.002 Å
• b: 13.576 ± 0.002 Å
• c: 18.931 ± 0.002 Å
• α: 90°
• β: 107.15 ± 0.01°
• γ: 90°
• Cell volume: 5229.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0808
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.0833
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for significantly intense reflections: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No