Information card for entry 1547172

Structure parameters

• Formula: C24 H15 N O13 Os3 S
• Calculated formula: C24 H15 N O13 Os3 S
• SMILES: [Os]12([Os]3([Os]4([O]=C(OCC)[C@]23[C@H]4C(=O)OCC)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])(C#[O])c2c3[n]1csc3ccc2)(C#[O])(C#[O])C#[O].[Os]12([Os]3([Os]4([O]=C(OCC)[C@@]23[C@@H]4C(=O)OCC)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])(C#[O])c2c3[n]1csc3ccc2)(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: 10.2449 ± 0.0003 Å
• b: 11.0705 ± 0.0004 Å
• c: 13.4872 ± 0.0004 Å
• α: 78.13 ± 0.003°
• β: 74.717 ± 0.003°
• γ: 81.572 ± 0.003°
• Cell volume: 1437.09 ± 0.08 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: 0.0381
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No