Information card for entry 2015798

Structure parameters

• Chemical name: 3-(4-nitrobenzyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
• Formula: C16 H13 N3 O5 S
• Calculated formula: C16 H13 N3 O5 S
• SMILES: S1C(c2ccc(N(=O)=O)cc2)N(Cc2ccc(N(=O)=O)cc2)C(=O)C1
• Title of publication: Five symmetrically substituted 2-aryl-3-benzyl-1,3-thiazolidin-4-ones: supramolecular structures in zero, one and two dimensions
• Authors of publication: Cunico, Wilson; Capri, Liliane R.; Gomez, C. R. B.; Wardell, Solange M. S. V.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o102 - o107
• a: 14.223 ± 0.0007 Å
• b: 7.9862 ± 0.0004 Å
• c: 14.1156 ± 0.0007 Å
• α: 90°
• β: 93.908 ± 0.003°
• γ: 90°
• Cell volume: 1599.63 ± 0.14 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: 0.1528
• Residual factor for significantly intense reflections: 0.1215
• Weighted residual factors for significantly intense reflections: 0.4013
• Weighted residual factors for all reflections included in the refinement: 0.4375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes