Information card for entry 4029337

Structure parameters

• Formula: C24 H21 N3 O4 S
• Calculated formula: C24 H21 N3 O4 S
• SMILES: [S-]c1n(c2ccc(OC)cc2)c([n+](c1c1cccc(N(=O)=O)c1)C)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: 12.2636 ± 0.0001 Å
• b: 9.7059 ± 0.0001 Å
• c: 18.4895 ± 0.0002 Å
• α: 90°
• β: 101.565 ± 0.001°
• γ: 90°
• Cell volume: 2156.11 ± 0.04 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: 0.0446
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No