Information card for entry 7020027

Structure parameters

• Formula: C25 H23 N3 O3 S
• Calculated formula: C25 H23 N3 O3 S
• SMILES: Oc1ccccc1/C=N/c1ccccc1NS(=O)(=O)c1cccc2c(cccc12)N(C)C
• Title of publication: Versatile coordination behaviour of an asymmetric half-salen ligand bearing a dansyl fluorophore.
• Authors of publication: Romero, María J; Pedrido, Rosa; González-Noya, Ana M; Maneiro, Marcelino; Fernández-García, M Isabel; Zaragoza, Guillermo; Bermejo, Manuel R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 35
• Pages of publication: 10832 - 10844
• a: 11.5395 ± 0.0018 Å
• b: 14.248 ± 0.003 Å
• c: 14.5284 ± 0.0017 Å
• α: 75.654 ± 0.013°
• β: 78.072 ± 0.008°
• γ: 77.71 ± 0.019°
• Cell volume: 2231.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1078
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No