Information card for entry 2215494

Structure parameters

• Chemical name: 1-Bromo-8-(ethylsulfanyl)naphthalene
• Formula: C12 H11 Br S
• Calculated formula: C12 H11 Br S
• SMILES: Brc1cccc2cccc(c12)SCC
• Title of publication: 1-Bromo-8-(ethylsulfanyl)naphthalene
• Authors of publication: Fuller, Amy L.; Knight, Fergus R.; Slawin, Alexandra M. Z.; Woollins, J. Derek
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o3957 - o3957
• a: 11.632 ± 0.004 Å
• b: 12.26 ± 0.004 Å
• c: 14.748 ± 0.004 Å
• α: 90°
• β: 91.692 ± 0.009°
• γ: 90°
• Cell volume: 2102.3 ± 1.1 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• 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: 0.1023
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes