Information card for entry 7127182

Structure parameters

• Chemical name: 2-{[(Phenylsulfanyl)methyl]sulfanyl}naphthalene
• Formula: C17 H14 S2
• Calculated formula: C17 H14 S2
• SMILES: S(CSc1cc2ccccc2cc1)c1ccccc1
• Title of publication: Straightforward chemoselective access to unsymmetrical dithioacetals through a thiosulfonate homologation-nucleophilic substitution sequence.
• Authors of publication: Ielo, Laura; Pillari, Veronica; Gajic, Natalie; Holzer, Wolfgang; Pace, Vittorio
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 82
• Pages of publication: 12395 - 12398
• a: 14.9903 ± 0.0009 Å
• b: 5.9477 ± 0.0004 Å
• c: 16.5251 ± 0.0015 Å
• α: 90°
• β: 110.467 ± 0.004°
• γ: 90°
• Cell volume: 1380.34 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No