Information card for entry 7240342

Structure parameters

• Formula: C23 H25 N3 O5 S
• Calculated formula: C23 H25 N3 O5 S
• SMILES: S(=O)(=O)([O-])c1c2ccccc2c(N)c(O)c1.O.n1ccc(CCCc2cc[nH+]cc2)cc1
• Title of publication: Achievement of enhanced solubility and improved optics in the molecular complexes based on sulfonate-pyridinium supramolecular synthon
• Authors of publication: Bhat, Ishtiyaq Ahmad; Ganie, Arshid A.; Dar, Aijaz A. A.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 7.3522 ± 0.0003 Å
• b: 8.8174 ± 0.0004 Å
• c: 32.2124 ± 0.0015 Å
• α: 90°
• β: 95.683 ± 0.004°
• γ: 90°
• Cell volume: 2077.98 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No