Information card for entry 7042481

Structure parameters

• Formula: C11 H16 Br Cu N3 O7 S3
• Calculated formula: C11 H16 Br Cu N3 O7 S3
• SMILES: Brc1cc2C[S]3CC[S]4CC[S]5Cc(c1)[n]2[Cu]345([OH2])ON(=O)=O.N(=O)(=O)[O-]
• 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: 7.7435 ± 0.0002 Å
• b: 19.9374 ± 0.0004 Å
• c: 11.9344 ± 0.0003 Å
• α: 90°
• β: 100.865 ± 0.001°
• γ: 90°
• Cell volume: 1809.47 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• 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: 0.0443
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No