Information card for entry 7042479

Structure parameters

• Formula: C11 H14 Br N S3
• Calculated formula: C11 H14 Br N S3
• SMILES: Brc1cc2CSCCSCCSCc(c1)n2
• Title of publication: The assembly of "S3N"-ligands decorated with an azo-dye as potential sensors for heavy metal ions.
• Authors of publication: Rasheed, O. K.; McDouall, J. J. W.; Muryn, C. A.; Raftery, J.; Vitorica-Yrezabal, I J; Quayle, P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 5229 - 5239
• a: 13.0722 ± 0.0006 Å
• b: 7.8927 ± 0.0004 Å
• c: 25.4406 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2624.8 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180.15 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No