Information card for entry 2222020

Structure parameters

• Chemical name: 1,4-Bis(methylsulfanyl)naphthalene
• Formula: C12 H12 S2
• Calculated formula: C12 H12 S2
• SMILES: S(c1ccc(SC)c2ccccc12)C
• Title of publication: 1,4-Bis(methylsulfanyl)naphthalene
• Authors of publication: Çelik, Ísmail; Akkurt, Mehmet; Şenocak, Ayşegül; Çakmak, Osman; Torre-Fernández, Laura; García-Granda, Santiago
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1376
• a: 15.203 ± 0.003 Å
• b: 10.246 ± 0.002 Å
• c: 7.175 ± 0.0014 Å
• α: 90°
• β: 99.43 ± 0.03°
• γ: 90°
• Cell volume: 1102.5 ± 0.4 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 ± 2 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: 0.0413
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.7514 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes