Information card for entry 7223629

Structure parameters

• Formula: C42 H46 N4 O8 S2
• Calculated formula: C42 H46 N4 O8 S2
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)NCc2n(c(cc(=O)c2OCc2ccccc2)C)C)ccc1C1=C2C(Oc3cc(N(CC)CC)ccc13)=CC(C=C2)=[N+](CC)CC)[O-]
• Title of publication: Synthesis and structural characterization, by spectroscopic and computational methods, of two fluorescent 3-hydroxy-4-pyridinone chelators bearing sulphorhodamine B and naphthalene
• Authors of publication: Rangel, Maria; Moniz, Tania; Coimbra, João T. S.; Bras, Natercia Fernandes; Cunha-Silva, Luis; Ramos, Maria Joao; Fernandes, Pedro Alexandrino; de Castro, Baltazar
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 12.0266 ± 0.0019 Å
• b: 13.158 ± 0.002 Å
• c: 16.691 ± 0.003 Å
• α: 111.715 ± 0.008°
• β: 95.652 ± 0.008°
• γ: 94.106 ± 0.008°
• Cell volume: 2425.2 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0638
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No