Information card for entry 7240340

Structure parameters

• Formula: C19 H23 N3 O4 S
• Calculated formula: C19 H23 N3 O4 S
• SMILES: S(=O)(=O)([O-])c1c(N)cccc1.[nH+]1ccc(CCCc2ccncc2)cc1.O
• 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: 14.3462 ± 0.0009 Å
• b: 8.6625 ± 0.0004 Å
• c: 15.5482 ± 0.0008 Å
• α: 90°
• β: 103.643 ± 0.005°
• γ: 90°
• Cell volume: 1877.72 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0688
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No