Information card for entry 7052428

Structure parameters

• Chemical name: Compound 6
• Formula: C34 H8 N2 O20 Os6
• Calculated formula: C34 H8 N2 O20 Os6
• SMILES: [Os]12([Os]34([Os]1(C#[O])(C#[O])(C#[O])(C3=O)C4(c1[n]2cccc1)C#CC12[Os]34([Os]([Os]13(C#[O])(C#[O])(C#[O])C4=O)(C#[O])(C#[O])(C#[O])[n]1c2cccc1)(C#[O])(C#[O])C#[O])(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: 8.784 ± 0.0006 Å
• b: 28.201 ± 0.003 Å
• c: 16.797 ± 0.0009 Å
• α: 90°
• β: 97.085 ± 0.005°
• γ: 90°
• Cell volume: 4129.1 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No