Information card for entry 4122705

Structure parameters

• Formula: C38 H60 N2
• Calculated formula: C38 H60 N2
• SMILES: N1c2c(C(CC1(C)C)(CCC)CCC)cc1C(CC(Nc1c2c1ccc(cc1)C(C)(C)C)(C)C)(CCC)CCC
• 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: 16.0042 ± 0.0015 Å
• b: 9.8362 ± 0.0008 Å
• c: 22.3583 ± 0.0019 Å
• α: 90°
• β: 100.198 ± 0.002°
• γ: 90°
• Cell volume: 3464.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.147
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No