Information card for entry 2234523

Structure parameters

• Chemical name: 1,3-Bis[(naphthalen-2-ylsulfanyl)methyl]benzene
• Formula: C28 H22 S2
• Calculated formula: C28 H22 S2
• SMILES: c1cc(CSc2ccc3c(c2)cccc3)cc(c1)CSc1ccc2c(c1)cccc2
• Title of publication: 1,3-Bis[(naphthalen-2-ylsulfanyl)methyl]benzene
• Authors of publication: Padilla-Mata, Esteban; German-Acacio, Juan M.; García-Eleno, Marco A.; Reyes-Martínez, Reyna; Morales-Morales, David
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1429
• a: 8.651 ± 0.002 Å
• b: 41.235 ± 0.01 Å
• c: 6.0517 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2158.8 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes