Information card for entry 1573850

Structure parameters

• Formula: C15 H15 N3 O5 S
• Calculated formula: C15 H15 N3 O5 S
• SMILES: S(=O)(=O)([O-])c1cnccc1.[O-]c1cc[nH+]cc1.[nH+]1ccc(cc1)O
• Title of publication: Synergistic engineering of ultraviolet metal-free crystals with exceptional birefringence <i>via</i> pyridine-derived dimers.
• Authors of publication: Lu, Jiachen; Ok, Kang Min
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 4703 - 4709
• a: 17.5972 ± 0.0005 Å
• b: 7.0455 ± 0.0002 Å
• c: 12.8268 ± 0.0003 Å
• α: 90°
• β: 90.881 ± 0.001°
• γ: 90°
• Cell volume: 1590.09 ± 0.07 ų
• Cell temperature: 303 K
• Ambient diffraction temperature: 303 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: 0.0513
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No