Information card for entry 7052426

Structure parameters

• Chemical name: Compound 3
• Formula: C23 H10 N2 O9 Os3
• Calculated formula: C23 H10 N2 O9 Os3
• SMILES: [Os]12([Os]34([Os]15(C#[O])(C#[O])(C#[O])[C]3(c1ncccc1)[C]14=[C]2C=c2ccccn12)(C#[O])(C#[O])C#[O])([H]5)(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: 10.25 ± 0.005 Å
• b: 14.515 ± 0.004 Å
• c: 8.843 ± 0.002 Å
• α: 107.27 ± 0.02°
• β: 102.64 ± 0.04°
• γ: 85.36 ± 0.03°
• Cell volume: 1225.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections: 0.1068
• Weighted residual factors for significantly intense reflections: 0.0891
• Goodness-of-fit parameter for all reflections: 1.012
• Goodness-of-fit parameter for significantly intense reflections: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No