Information card for entry 7158376

Structure parameters

• Common name: 1,5-di(methylbenzene)-3-(4-nitro-thiophenyl-oxoverdazyl
• Chemical name: 1,5-di(methylbenzene)-3-(4-nitro-thiophenyl-oxoverdazyl
• Formula: C8 H11 N5 O3 S
• Calculated formula: C8 H11 N5 O3 S
• SMILES: s1c(N(=O)=O)ccc1C1NN(C(=O)N(N1)C)C
• Title of publication: Enhanced synthesis of oxo-verdazyl radicals bearing sterically-and electronically-diverse C3-substituents.
• Authors of publication: Fuller, Rebecca O.; Taylor, Madeleine R.; Duggin, Margot; Bissember, Alex C.; Canty, Allan J.; Judd, Martyna M.; Cox, Nicholas; Moggach, Stephen A.; Turner, Gemma F.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 46
• Pages of publication: 10120 - 10138
• a: 8.7388 ± 0.0001 Å
• b: 8.7377 ± 0.0001 Å
• c: 15.3935 ± 0.0003 Å
• α: 90°
• β: 105.809 ± 0.002°
• γ: 90°
• Cell volume: 1130.94 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.15 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: 0.0439
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No