Information card for entry 7216611

Structure parameters

• Formula: C16 H21 N2 O5
• Calculated formula: C16 H21 N2 O5
• SMILES: ON1=C([N](=O)C(C1(C)C)(C)C)c1ccc(O[C@@H](C(=O)O)C)cc1
• Title of publication: Racemic and enantiomerically pure phenyl α-nitronyl nitroxide radicals: influence of chirality on solution and solid state propertiesElectronic supplementary information (ESI) available: figures showing alternative views of the crystal structures and the shortest distances between SOMOs in the crystals. See http://www.rsc.org/suppdata/jm/b1/b106239p/
• Authors of publication: Minguet, Maria; Amabilino, David B.; Vidal-Gancedo, José; Wurst, Klaus; Veciana, Jaume
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2002
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 570
• a: 6.91 ± 0.002 Å
• b: 11.91 ± 0.003 Å
• c: 19.481 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1603.2 ± 0.7 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for all reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.0728
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for significantly intense reflections: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No