Information card for entry 4122706

Structure parameters

• Formula: C16 H20 N2 O2
• Calculated formula: C16 H20 N2 O2
• SMILES: O=C1CC(Nc2c1cc1C(=O)CC(Nc1c2)(C)C)(C)C
• Title of publication: Synthesis of Aza-m-Xylylene Diradicals with Large Singlet-Triplet Energy Gap and Statistical Analyses of Their EPR Spectra.
• Authors of publication: Olankitwanit, Arnon; Pink, Maren; Rajca, Suchada; Rajca, Andrzej
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 40
• Pages of publication: 14277
• a: 6.9085 ± 0.0009 Å
• b: 10.0392 ± 0.0012 Å
• c: 21.009 ± 0.003 Å
• α: 90°
• β: 93.407 ± 0.002°
• γ: 90°
• Cell volume: 1454.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0664
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No