Information card for entry 1547174

Structure parameters

• Formula: C25 H17 N O13 Os3 S
• Calculated formula: C25 H17 N O13 Os3 S
• SMILES: [Os]12([Os]([n]3c4c2cccc4sc3C)(C#[O])([C@]21C(=[O][Os](C#[O])([C@H]2C(OCC)=O)(C#[O])C#[O])OCC)(C#[O])C#[O])(C#[O])(C#[O])C#[O].[Os]12([Os]([n]3c4c2cccc4sc3C)(C#[O])([C@@]21C(=[O][Os](C#[O])([C@@H]2C(OCC)=O)(C#[O])C#[O])OCC)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Alkyne activation and polyhedral reorganization in benzothiazolate-capped osmium clusters on reaction with diethyl acetylenedicarboxylate (DEAD) and ethyl propiolate
• Authors of publication: Mahid Uddin, Kh.; Chowdhury, Md. Arshad H.; Kamal Hossain, Md.; Ghosh, Shishir; Tocher, Derek A.; Richmond, Michael G.; Kabir, Shariff E.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 39
• Pages of publication: 13597 - 13609
• a: 9.8419 ± 0.0003 Å
• b: 9.9715 ± 0.0003 Å
• c: 17.3201 ± 0.0005 Å
• α: 75.059 ± 0.003°
• β: 80.399 ± 0.002°
• γ: 63.273 ± 0.003°
• Cell volume: 1464.29 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No