Information card for entry 7055257

Structure parameters

• Formula: C16 H25 N4 O5
• Calculated formula: C16 H25 N4 O5
• SMILES: c1(ccc(cc1)NC(=O)NC1CC(C)(C)[N](C(C1)(C)C)=O)N(=O)=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: 7.0768 ± 0.0007 Å
• b: 25.637 ± 0.004 Å
• c: 10.7812 ± 0.0011 Å
• α: 90°
• β: 101.712 ± 0.008°
• γ: 90°
• Cell volume: 1915.3 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2069
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 0.724
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No