Information card for entry 7042485

Structure parameters

• Formula: C22 H19 N3 O5
• Calculated formula: C22 H19 N3 O5
• SMILES: c1(ccc(cc1)N=Nc1ccc(cc1)c1cc(C(=O)OC)nc(c1)C(=O)OC)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: 4.5402 ± 0.0003 Å
• b: 10.8201 ± 0.0007 Å
• c: 19.7081 ± 0.0011 Å
• α: 80.037 ± 0.004°
• β: 86.24 ± 0.005°
• γ: 87.076 ± 0.004°
• Cell volume: 950.74 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No