Information card for entry 7055256

Structure parameters

• Formula: C15 H21 N4 O5
• Calculated formula: C15 H21 N4 O5
• SMILES: C1(C)(C)CC(CC(C)(C)[N]1=O)Nc1ccc(cc1N(=O)=O)N(=O)=O
• Title of publication: Synthesis of novel TEMPO stable free (poly)radical derivatives and their host‒guest interaction with cucurbit[6]uril
• Authors of publication: Ionita, Gabriela; Madalan, Augustin M.; Ariciu, Ana Maria; Medvedovici, Andrei; Ionita, Petre
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 1
• Pages of publication: 503
• a: 7.8007 ± 0.0006 Å
• b: 10.7877 ± 0.0005 Å
• c: 20.2847 ± 0.0016 Å
• α: 90°
• β: 91.562 ± 0.007°
• γ: 90°
• Cell volume: 1706.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1063
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No