Information card for entry 4029336

Structure parameters

• Formula: C23 H19 N3 O3 S
• Calculated formula: C23 H19 N3 O3 S
• SMILES: [S-]c1n(c2ccccc2)c([n+](C)c1c1ccc(N(=O)=O)cc1)c1ccc(OC)cc1
• Title of publication: Stepwise Formation of 1,3-Diazolium-4-thiolates by Münchnone Cycloadditions: Promising Candidates for Nonlinear Optics.
• Authors of publication: Cantillo, David; Avalos, Martín; Babiano, Reyes; Cintas, Pedro; Jiménez, José L; Light, Mark E.; Palacios, Juan C.; Porro, Rocío
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 9
• Pages of publication: 4201 - 4205
• a: 5.817 ± 0.0002 Å
• b: 34.7466 ± 0.001 Å
• c: 9.9049 ± 0.0003 Å
• α: 90°
• β: 101.37 ± 0.001°
• γ: 90°
• Cell volume: 1962.7 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0602
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No