Information card for entry 7216612

Structure parameters

• Formula: C16 H21 N2 O5
• Calculated formula: C16 H21 N2 O5
• SMILES: O=N1=C([N](=O)C(C1(C)C)(C)C)c1ccc(OC(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: 8.5129 ± 0.0005 Å
• b: 9.4113 ± 0.0007 Å
• c: 10.482 ± 0.0008 Å
• α: 85.847 ± 0.003°
• β: 76.415 ± 0.004°
• γ: 79.503 ± 0.004°
• Cell volume: 802.25 ± 0.1 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections: 0.1111
• Weighted residual factors for significantly intense reflections: 0.1037
• Goodness-of-fit parameter for all reflections: 1.041
• Goodness-of-fit parameter for significantly intense reflections: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No