Information card for entry 7153457

Structure parameters

• Formula: C18 H18 N2 O2 S2
• Calculated formula: C18 H18 N2 O2 S2
• SMILES: C1SSCCC(=O)NN=Cc2cc(ccc2)OCc2cc1ccc2
• Title of publication: Synthesis and solid state structure of a hydrazone-disulfide macrocycle and its dynamic covalent ring-opening under acidic and basic conditions.
• Authors of publication: von Delius, Max; Geertsema, Edzard M.; Leigh, David A.; Slawin, Alexandra M. Z.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 20
• Pages of publication: 4617 - 4624
• a: 6.886 ± 0.002 Å
• b: 9.252 ± 0.003 Å
• c: 26.755 ± 0.008 Å
• α: 90°
• β: 96.481 ± 0.005°
• γ: 90°
• Cell volume: 1693.6 ± 0.9 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0553
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No