Information card for entry 7150803

Structure parameters

• Common name: Dicobalt hexacarbonyl 5-((1-hydroxycyclohexyl)ethynyl)-2'- deoxyuridine
• Chemical name: Dicobalt hexacarbonyl 5-[(1-hydroxycyclohexyl)ethynyl]-2'-deoxyuridine
• Formula: C23 H22 Co2 N2 O12
• Calculated formula: C23 H22 Co2 N2 O12
• SMILES: [Co]12([Co]3([C]1(C1C(=O)NC(=O)N(C=1)[C@@H]1O[C@@H]([C@@H](O)C1)CO)=[C]23C1(O)CCCCC1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Metallo-nucleosides: synthesis and biological evaluation of hexacarbonyl dicobalt 5-alkynyl-2′-deoxyuridines
• Authors of publication: Sergeant, Craig D.; Ott, Ingo; Sniady, Adam; Meneni, Srinivasarao; Gust, Ronald; Rheingold, Arnold L.; Dembinski, Roman
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 73 - 80
• a: 8.7674 ± 0.0009 Å
• b: 9.3303 ± 0.0009 Å
• c: 31.529 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2579.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No