Information card for entry 7042480

Structure parameters

• Formula: C24 H25 N3 O S3
• Calculated formula: C24 H25 N3 O S3
• SMILES: C1CSCc2cc(cc(CSCCS1)n2)c1ccc(cc1)N=Nc1ccc(cc1)OC
• 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: 5.5032 ± 0.0002 Å
• b: 13.7541 ± 0.0005 Å
• c: 16.2814 ± 0.0005 Å
• α: 66.95 ± 0.002°
• β: 85.649 ± 0.002°
• γ: 82.232 ± 0.002°
• Cell volume: 1123.22 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No