Information card for entry 7223631

Structure parameters

• Formula: C26 H25 N3 O2 S
• Calculated formula: C26 H25 N3 O2 S
• SMILES: S=C(Nc1c2ccccc2ccc1)NCc1n(c(cc(=O)c1OCc1ccccc1)C)C
• 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: 13.8764 ± 0.0005 Å
• b: 9.0072 ± 0.0004 Å
• c: 18.6937 ± 0.0008 Å
• α: 90°
• β: 106.834 ± 0.002°
• γ: 90°
• Cell volume: 2236.36 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No