Information card for entry 7046692

Structure parameters

• Formula: C8 H15 N2 Na O2 S2
• Calculated formula: C8 H15 N2 Na O2 S2
• SMILES: C1CC(CCN1C(=S)[S-])C(=O)N.[Na+].OC
• Title of publication: An innovative and efficient route to the synthesis of metal-based glycoconjugates: proof-of-concept and potential applications.
• Authors of publication: Pettenuzzo, Andrea; Montagner, Diego; McArdle, Patrick; Ronconi, Luca
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 31
• Pages of publication: 10721 - 10736
• a: 15.2035 ± 0.0017 Å
• b: 11.0876 ± 0.0011 Å
• c: 15.0618 ± 0.0015 Å
• α: 90°
• β: 111.081 ± 0.013°
• γ: 90°
• Cell volume: 2369 ± 0.5 ų
• Cell temperature: 300 ± 0.1 K
• Ambient diffraction temperature: 300 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No