Information card for entry 7052429

Structure parameters

• Chemical name: Compound 7
• Formula: C34 H10 N2 O20 Os6
• Calculated formula: C34 H10 N2 O20 Os6
• SMILES: [Os]123([Os]([Os]1([H]3)(C#[O])(C#[O])(C#[O])=C(c1[n]3[Os]45([Os]([Os]4(C#[O])(C#[O])(C#[O])C#[O])(c3ccc1)([H]5)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])c1c2cc2ccccn12)(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: 11.211 ± 0.004 Å
• b: 19.277 ± 0.004 Å
• c: 19.435 ± 0.003 Å
• α: 90°
• β: 105.13 ± 0.02°
• γ: 90°
• Cell volume: 4054.6 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1858
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections: 0.1995
• Weighted residual factors for significantly intense reflections: 0.1342
• Goodness-of-fit parameter for all reflections: 1.023
• Goodness-of-fit parameter for significantly intense reflections: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No