Information card for entry 7223630

Structure parameters

• Formula: C35 H51 Cl N4 O13 S2
• Calculated formula: C35 H51 Cl N4 O13 S2
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)NCc2[n+](c(cc(c2O)O)C)C)ccc1C1=C2C(Oc3c1ccc(N(CC)CC)c3)=CC(=[N+](CC)CC)C=C2)[O-].[Cl-].O.O.O.O.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: 8.5844 ± 0.0006 Å
• b: 12.4376 ± 0.0009 Å
• c: 19.9706 ± 0.0014 Å
• α: 77.945 ± 0.004°
• β: 87.615 ± 0.004°
• γ: 86.94 ± 0.004°
• Cell volume: 2081.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No